Cannabis Compound Database: Showing Compound Card for Isoamylamine (CDB000231)

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Record Information

Version

1.0

Created at

2020-03-19 00:25:49 UTC

Updated at

2020-11-18 16:34:56 UTC

CannabisDB ID

CDB000231

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Isoamylamine

Description

3-Methyl-1-butylamine, also known as isoamylamine or 3,3-dimethylpropylamine, belongs to the class of organic compounds known as monoalkylamines (specifically, a primary amine). These are organic compounds containing a primary aliphatic amine group. 3-Methyl-1-butylamine is a weak basic compound (based on its pKa). 3-Methyl-1-butylamine is an ammonia and unpleasant tasting compound. It has been detected, but not quantified, in several different foods, such as green vegetables, spinachs, alcoholic beverages, pomes, and french plantains. Isoamylamine is an amine found in Cannabis plants (PMID: 6991645 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-3-methylbutane	ChEBI
3,3-Dimethylpropylamine	ChEBI
3-Methylbutanamine	ChEBI
gamma-Isoamylamine	ChEBI
Isoamylamine	ChEBI
Isobutylcarbylamine	ChEBI
Isovalerylamine	ChEBI
Leucamine	ChEBI
Isopentylamine	Kegg
g-Isoamylamine	Generator
Γ-isoamylamine	Generator
1-Aminoisopentane	HMDB
3,3-Dimethyl-propylamine	HMDB
3-Methyl-1-butanamine	HMDB
3-Methyl-1-butanamine, 9ci	HMDB
3-Methyl-butylamine	HMDB
3-METHYLBUTAN-1-amine	HMDB
3-Methylbutylamine	HMDB, MeSH
FEMA 3219	HMDB
Isoamylamine, reag	HMDB
laquo gammaraquo -Isoamylamine	HMDB
LEN	HMDB
Monoisoamylamine	HMDB
Monoisopentylamine	HMDB
Isoamylamine hydrochloride	MeSH, HMDB
Isoamylamine carbonate (1:1)	MeSH, HMDB

Chemical Formula

C₅H₁₃N

Average Molecular Weight

87.16

Monoisotopic Molecular Weight

87.1048

IUPAC Name

3-methylbutan-1-amine

Traditional Name

isoamylamine

CAS Registry Number

107-85-7

SMILES

CC(C)CCN

InChI Identifier

InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3

InChI Key

BMFVGAAISNGQNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:43689 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Poaceae

Animal

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	0.99	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.34 m³·mol⁻¹	ChemAxon
Polarizability	11.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-6bbe2b2e1994246ba25c	2015-03-01	View Spectrum
GC-MS	Isoamylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-a38f41cef45a48b3b69d	Spectrum
GC-MS	Isoamylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-a38f41cef45a48b3b69d	Spectrum
Predicted GC-MS	Isoamylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-250861c17f6653736aa3	Spectrum
Predicted GC-MS	Isoamylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-469a52d1e9797b41e3be	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-006x-9000000000-fc2643a5767684b8bc95	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-000e48c943499c169bdd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-ccfecc37aae2b909c394	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000f-9000000000-6ce1c7de6adde7b9b85c	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-7fc3dae42e58a875d315	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-dbc7a46550f8a1ee57bf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-262c4fd7c95dcc6eaf8f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-f7528eebb5e541382ef9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-2dc7fbcba7e740af6082	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9000000000-08df561ff8b1d510b437	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-9000000000-02b05e2623e9036ba029	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-9000000000-a7a1e628a927737990e7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00du-9000000000-f0dbf3f43767c4a4ac17	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-3f085e3bda443c51cc9f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-b743c332bb84f5864106	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5002c7b10e36c65cc5bd	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031659

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7894

PDB ID

Not Available

ChEBI ID

43689

References

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]

Showing Compound Card for Isoamylamine (CDB000231)

Structure for CDB000231 (Isoamylamine)