Showing Compound 2-Methyl-1-propylamine (FDB012495)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:12 UTC

Update date

2020-09-17 15:30:49 UTC

Primary ID

FDB012495

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-1-propylamine

Description

2-Methyl-1-propylamine, also known as isobutylamine or valamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 2-Methyl-1-propylamine is a strong basic compound. 2-Methyl-1-propylamine is a clear, colorless liquid with a cheesy and fishy taste. 2-Methyl-1-propylamine exists in all living organisms, from bacteria to humans. 2-Methyl-1-propylamine has been detected in black elderberries, common grapes, and French plantains. This could make 2-methyl-1-propylamine a potential biomarker for the consumption of these foods.

CAS Number

78-81-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Amino-2-methylpropane	ChEBI
2-Methyl-1-aminopropane	ChEBI
2-Methyl-1-propanamine	ChEBI
2-Methylpropylamine	ChEBI
3-Methyl-2-propylamine	ChEBI
I-butylamine	ChEBI
IBA	ChEBI
Iso-butylamine	ChEBI
Iso-C4H9NH2	ChEBI
Isobutylamine	ChEBI
Monoisobutylamine	ChEBI
Valamine	ChEBI
2-Methylpropan-1-amine	Kegg
2-Methyl-1-propanamine, 9ci	HMDB
2-Methylpropanamine	HMDB
Isobutylamine, 8ci	HMDB
Valamine?	HMDB
Isobutylamine hydrochloride	MeSH, HMDB
1-Propanamine, 2-methyl-	biospider
2-Methyl-1-Aminopropane	biospider
2-Methyl-1-propanamine, 9CI	db_source
2-methylpropan-1-amine	biospider
Isobutylamine, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	85.5 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.62	ChemAxon
logS	0.07	ALOGPS
pKa (Strongest Basic)	10.24	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	1	ChemAxon
Refractivity	23.66 m³·mol⁻¹	ChemAxon
Polarizability	9.51 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

Chemical Formula

C4H11N

IUPAC name

2-methylpropan-1-amine

InChI Identifier

InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

InChI Key

KDSNLYIMUZNERS-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CN

Average Molecular Weight

73.1368

Monoisotopic Molecular Weight

73.089149357

Classification

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

alkylamines (CHEBI:15997 )
a small molecule (CPD-630 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.69%; H 15.16%; N 19.15%	DFC
Melting Point	Fp -84.6°	DFC
Boiling Point	Bp 68-69°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	0.73	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 10.48 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.74	DFC
Refractive Index	n20D 1.3970	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-574f66588dfab0402c22	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-cbacb2f6f569309df9ee	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-8b23a8ba6fd943667323	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-00g0-2900000000-1469790132a82520b69a	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-574f66588dfab0402c22	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-cbacb2f6f569309df9ee	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-8b23a8ba6fd943667323	Spectrum
GC-MS	2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum	splash10-00g0-2900000000-1469790132a82520b69a	Spectrum
Predicted GC-MS	2-Methyl-1-propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-c7a89eacfdee0a6391d1	Spectrum
Predicted GC-MS	2-Methyl-1-propylamine, 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-QFT , positive	splash10-0a4i-9000000000-be90885b9c998b98408a	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-0006-9000000000-7188e7fbb84ce364093f	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-052f-9000000000-fe94046784a8cacc1bb8	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9000000000-93ee3d5de1eed7355714	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-378dc6a99d7fe4256719	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b706f1316ab173a1445a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-fc643f221d10cab0ac2e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-ea34f0e23ef326100a26	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-bfbf15cee383cc7eb654	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-41c058f7a5dc06cd167d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-88b40b630f3240da05f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-21e012de63609b7d10bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-6bda48c95edfcff8c639	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d99ac260da7a3d789d5e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6310

ChEMBL ID

Not Available

KEGG Compound ID

C02787

Pubchem Compound ID

6558

Pubchem Substance ID

Not Available

ChEBI ID

15997

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34198

CRC / DFC (Dictionary of Food Compounds) ID

HHL30-F:HHL30-F

EAFUS ID

1857

Dr. Duke ID

ISOBUTYL-AMINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

IBN

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1045141

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fishy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).