Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78516
Common Name:	N,N-Dicyclohexylamine
Systematic Name:	N-cyclohexylcyclohexanamine
RefMet Name:	N,N-Dicyclohexylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	181.1830 (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:	C12H23N
InChIKey:	XBPCUCUWBYBCDP-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Cyclohexylamines [C0002674]
Massbank MS spectra:	View MS spectra
SMILES:	C1CCC(CC1)NC1CCCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7582
CHEBI ID:	34694
HMDB ID:	HMDB0251214
KEGG ID:	C14686
Chemspider ID:	10804810
Plant Metabolite Hub(Pmhub):	MS000015609

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