Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37942
Common Name:	Doxylamine
Systematic Name:	dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine
RefMet Name:	Doxylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.1732 (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:	C17H22N2O
InChIKey:	HCFDWZZGGLSKEP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzylethers [C0002542]
ClassyFire direct parent:	Benzylethers [C0002542]
MoNA MS spectra:	View MS spectra
SMILES:	CC(c1ccccc1)(c1ccccn1)OCCN(C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3162
CHEBI ID:	51380
HMDB ID:	HMDB0001936
Chemspider ID:	3050
METLIN ID:	4004
EPA CompTox DB:	DTXCID102970
Plant Metabolite Hub(Pmhub):	MS000001532

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	271.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	25.36 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.49
Molar Refractivity:	82.62
Fraction sp3 Carbons:	0.35
sp3 Carbons:	6

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