2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride

• ChemBase ID: 251457
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(=O)(N(Cc1ccc(N(C)C)cc1)C)CCl.Cl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)N(C)C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-14(2)11-6-4-10(5-7-11)9-15(3)12(16)8-13;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: AEVAMYDLPHMGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride
• Synonyms: 2-chloro-N-[4-(dimethylamino)benzyl]-N-methylacetamide hydrochloride

Database IDs

• MDL Number: MFCD09336174
• PubChem SID: 164307367
• PubChem CID: 17559626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6987308
• LogD (pH = 7.4): 1.7856951
• Log P: 1.7869246
• Molar Refractivity: 68.0537 cm^3
• Polarizability: 25.545168 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.744

Product Information

• Purity: 95%
• Salt Data: HCl