(6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(phenylmethylidene)cyclohexan-1-one

• ChemBase ID: 229802
• Molecular Formular: C20H20ClNO
• Molecular Mass: 325.8319
• Monoisotopic Mass: 325.12334195
• SMILES: C1(C(=O)/C(=C/c2ccccc2)/CCC1)(c1c(Cl)cccc1)NC
• Canonical SMILES: CNC1(CCC/C(=C\c2ccccc2)/C1=O)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClNO/c1-22-20(17-11-5-6-12-18(17)21)13-7-10-16(19(20)23)14-15-8-3-2-4-9-15/h2-6,8-9,11-12,14,22H,7,10,13H2,1H3/b16-14+
• InChIKey: NMIRKZWCHKQRAV-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(phenylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(phenylmethylidene)cyclohexan-1-one
• Synonyms: 6-Benzylidene-2-(2-chloro-phenyl)-2-methylamino-cyclohexanone

Database IDs

• MDL Number: MFCD06358030
• PubChem SID: 164285712
• PubChem CID: 6126322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5448427
• LogD (pH = 7.4): 5.116127
• Log P: 5.401749
• Molar Refractivity: 95.7002 cm^3
• Polarizability: 37.236362 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.11

Product Information

• Purity: 95%