Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45022
Common Name:	3-Methyl-1-butylamine
Systematic Name:	3-methylbutan-1-amine
RefMet Name:	3-Methyl-1-butylamine
Synonyms:	Issoamylamine; Isopentylamine [PubChem Synonyms]
Exact Mass:	87.1048 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H13N
InChIKey:	BMFVGAAISNGQNM-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Monoalkylamines [C0000469]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7894
HMDB ID:	HMDB0031659
KEGG ID:	C02640
Chemspider ID:	7606
Plant Metabolite Hub(Pmhub):	MS000006720

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y