Cannabis Compound Database: Showing Compound Card for 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine (CDB006372)

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Record Information

Version

1.0

Created at

2021-01-13 17:43:18 UTC

Updated at

2021-01-13 17:43:19 UTC

CannabisDB ID

CDB006372

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

1-[(5-Methyl-2-furanyl)methyl]pyrrolidine

Description

1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, also known as 1-(5-methylfurfuryl)pyrrolidine or 5-methyl-2-(N-pyrrolidinomethyl)furan, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine is a very strong basic compound (based on its pKa). Outside of the human body, 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine has been detected, but not quantified in, mollusks. This could make 1-[(5-methyl-2-furanyl)methyl]pyrrolidine a potential biomarker for the consumption of these foods. 1-(5-methylfurfuryl)pyrrolidine is formed during the combustion of cannabis and it can be found in cannabis smoke.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5-Methylfurfuryl)pyrrolidine	HMDB
5-Methyl-2-(N-pyrrolidinomethyl)furan	HMDB

Chemical Formula

C₁₀H₁₅NO

Average Molecular Weight

165.2322

Monoisotopic Molecular Weight

165.115364107

IUPAC Name

1-[(5-methylfuran-2-yl)methyl]pyrrolidine

Traditional Name

1-[(5-methylfuran-2-yl)methyl]pyrrolidine

CAS Registry Number

Not Available

SMILES

CC1=CC=C(CN2CCCC2)O1

InChI Identifier

InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3

InChI Key

IETSEKPJTAMXGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
N-alkylpyrrolidine
Heteroaromatic compound
Pyrrolidine
Furan
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

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	1.98	ALOGPS
logP	1.58	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.68 m³·mol⁻¹	ChemAxon
Polarizability	19.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9300000000-844b9771b849eda00056	Spectrum
Predicted GC-MS	1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, 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	splash10-014i-1900000000-46200a0e83101c7f677b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-6900000000-4f7c9eeaaade4ae1a341	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zna-9000000000-1530879faf528d8b593a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-a19b3b4c936dc54f66a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-8900000000-e9b4330f2758fd8c3669	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-9100000000-a9c125a0bb8ffb38b2c6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-58a1ad83de666f1c9bb7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kd-6900000000-cada7744404b8ca249f1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-4ae2ba2bc94f1d9bd04b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-9400000000-2c14460217bf5801c176	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9400000000-ac003b3112f5e0715e1a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ff9-9300000000-21efd88d255fed0acf4b	2021-09-24	View Spectrum

NMR

Not Available

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

HMDB0040049

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019736

KNApSAcK ID

Not Available

Chemspider ID

461073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529066

PDB ID

Not Available

ChEBI ID

173458

References

General References

Not Available

Showing Compound Card for 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine (CDB006372)

Structure for CDB006372 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)