Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49549
Common Name:	3,4-dimethoxyphenylethylamine
Systematic Name:	2-(3,4-dimethoxyphenyl)ethan-1-amine
RefMet Name:	3,4-Dimethoxyphenylethylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	181.1103 (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:	C10H15NO2
InChIKey:	ANOUKFYBOAKOIR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Methoxybenzenes [C0004113]
ClassyFire direct parent:	Dimethoxybenzenes [C0004111]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(CCN)cc1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8421
CHEBI ID:	136995
HMDB ID:	HMDB0041806
Chemspider ID:	8114
Plant Metabolite Hub(Pmhub):	MS000000923

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