Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42599
Common Name:	Phentermine
Systematic Name:	2-methyl-1-phenylpropan-2-amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.1204 (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:	C10H15N
InChIKey:	DHHVAGZRUROJKS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Amphetamines and derivatives [C0000188]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)(Cc1ccccc1)N
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4771
CHEBI ID:	8080
HMDB ID:	HMDB0014337
KEGG ID:	C07438
Chemspider ID:	4607
MetaCyc ID:	CPD-7657
EPA CompTox DB:	DTXCID303461
Plant Metabolite Hub(Pmhub):	MS000004212

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