Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53706
Common Name:	N-isopropyl-2-chloroacetanilide
Systematic Name:	2-chloro-N-isopropyl-N-phenylacetamide
RefMet Name:	N-Isopropyl-2-chloroacetanilide
Synonyms:	2-Chloro-N-(1-methylethyl)-N-phenylacetamide; 2-chloro-N-isopropylacetanilide; Chloressigsaeure-N-isopropylanilid; N-isopropyl-alpha-chloroacetanilide; alpha-Chloro-N-isopropylacetanilide; alpha-chloro-N-isopropylacetanilid [PubChem Synonyms]
Exact Mass:	211.0764 (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:	C11H14ClNO
InChIKey:	MFOUDYKPLGXPGO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Anilides [C0000285]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)N(c1ccccc1)C(=O)CCl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4931
CHEBI ID:	19503
KEGG ID:	C18759
MetaCyc ID:	CPD-9378
Plant Metabolite Hub(Pmhub):	MS000000078

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	200.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.31 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.24
Molar Refractivity:	60.79
Fraction sp3 Carbons:	0.36
sp3 Carbons:	4

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