Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43642
Common Name:	Milnacipran
Systematic Name:	(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.1732 (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:	C15H22N2O
InChIKey:	GJJFMKBJSRMPLA-HIFRSBDPSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetamides [C0002363]
ClassyFire direct parent:	Phenylacetamides [C0002363]
SMILES:	CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65833
CHEBI ID:	521102
HMDB ID:	HMDB0015602
Chemspider ID:	59245
EPA CompTox DB:	DTXCID50197176
Plant Metabolite Hub(Pmhub):	MS000001785

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	252.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.33 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.63
Molar Refractivity:	74.68
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

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