Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47044
Common Name:	3-(Dimethylaminomethyl)indole
Systematic Name:	(1H-indol-3-ylmethyl)dimethylamine
RefMet Name:	3-(Dimethylaminomethyl)indole
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.1157 (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:	C11H14N2
InChIKey:	OCDGBSUVYYVKQZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)Cc1c[nH]c2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6890
HMDB ID:	HMDB0035762
KEGG ID:	C08304
Chemspider ID:	6625
Plant Metabolite Hub(Pmhub):	MS000004613
PhytoHub ID:	PHUB000776

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