Cannabis Compound Database: Showing Compound Card for Pentylamine (CDB000127)

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Record Information

Version

1.0

Created at

2020-03-18 23:25:47 UTC

Updated at

2020-12-07 19:07:08 UTC

CannabisDB ID

CDB000127

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Pentylamine

Description

Pentylamine, or CH3(CH2)4NH2, also known as amylanine, 1-pentylamine or 1-aminopentane, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing a primary aliphatic amine group. Pentylamine is a strong basic compound that is soluble in water. Pentylamine is an ammoniacal and fishy taste and can be found in a number of food items such as yellow bell pepper, apple, pepper (Capsicum annuum), and cabbage, which makes pentylamine a potential biomarker for the consumption of these food products. It is used as a solvent, as a raw material in the manufacture of a variety of other compounds, including dyes, emulsifiers, and pharmaceutical products, and as a flavoring agent. Pentylamine is also found in Cannabis plants (PMID: 6991645 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminopentane	ChEBI
1-Pentanamine	ChEBI
1-Pentylamine	ChEBI
CH3(CH2)4nh2	ChEBI
Me(CH2)4nh2	ChEBI
Monoamylamine	ChEBI
N-AmNH2	ChEBI
N-Amylamine	ChEBI
N-C5H11NH2	ChEBI
N-Pentylamine	ChEBI
Norleucamine	ChEBI
Pentylamine	ChEBI
N-Amylamine sulfate (2:1)	MeSH
Amylamine hydrochloride	MeSH
N-Amylamine hydrochloride	MeSH

Chemical Formula

C₅H₁₃N

Average Molecular Weight

87.16

Monoisotopic Molecular Weight

87.1048

IUPAC Name

pentan-1-amine

Traditional Name

amylamine

CAS Registry Number

110-58-7

SMILES

CCCCCN

InChI Identifier

InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

InChI Key

DPBLXKKOBLCELK-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:74848 )
an amine (CPD-3681 )

Ontology

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	−55 °C	Wikipedia
Boiling Point	94 - 110 °C	Wikipedia
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	1.14	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Basic)	10.21	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	3	ChemAxon
Refractivity	28.39 m³·mol⁻¹	ChemAxon
Polarizability	11.68 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-df85fcbed825d3ed06e3	2015-03-01	View Spectrum
GC-MS	Pentylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-859df44a2273d5f6066d	Spectrum
Predicted GC-MS	Pentylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-bae0052c71c8b6f6d587	Spectrum
Predicted GC-MS	Pentylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-68b958c4418d977f8c67	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-1a02a077aaa23e49bbfe	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-ae399c5a5a2197468a61	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-664f0295026ead103a3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-9031c9dce2a54d22f72d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9000000000-20f13ec76ad21698d371	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-3c717fc8a4082f84595b	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-605ff5db912ffdee40b8	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6044846b52641eddc273	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-0e6389f56f4ad86f74ff	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-9000000000-1f1fc5ab152b8618b617	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b62de9ccf9199bfa43fa	2021-10-12	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H 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	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H 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	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H 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

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

HMDB0248371

DrugBank ID

DB02045

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010039

KNApSAcK ID

C00050469

Chemspider ID

7769

KEGG Compound ID

Not Available

BioCyc ID

CPD-3681

BiGG ID

Not Available

Wikipedia Link

Pentylamine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

74848

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 Pentylamine (CDB000127)

Structure for CDB000127 (Pentylamine)