Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78511
Common Name:	Chlorphenamine
Systematic Name:	3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine
RefMet Name:	Chlorphenamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	274.1237 (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:	C16H19ClN2
InChIKey:	SOYKEARSMXGVTM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pheniramines [C0000184]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCC(c1ccc(cc1)Cl)c1ccccn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2725
CHEBI ID:	52010
HMDB ID:	HMDB0001944
KEGG ID:	C06905
Chemspider ID:	2624
Plant Metabolite Hub(Pmhub):	MS000000605

Calculated physicochemical properties:

No data available

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