2-chloro-N-{[1-(3-methylphenyl)cyclohexyl]methyl}acetamide

• ChemBase ID: 260666
• Molecular Formular: C16H22ClNO
• Molecular Mass: 279.80498
• Monoisotopic Mass: 279.13899201
• SMILES: C1(c2cc(ccc2)C)(CNC(=O)CCl)CCCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)c1cccc(c1)C
• InChI: InChI=1S/C16H22ClNO/c1-13-6-5-7-14(10-13)16(8-3-2-4-9-16)12-18-15(19)11-17/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: IMPFDHBPYMFTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(3-methylphenyl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[1-(3-methylphenyl)cyclohexyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[1-(3-methylphenyl)cyclohexyl]methyl}acetamide

Database IDs

• PubChem SID: 164316576
• PubChem CID: 71758718

CALCULATED PROPERTIES

• Log P: 3.870241
• Molar Refractivity: 79.3951 cm^3
• Polarizability: 30.959972 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.670411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.870241
• LogD (pH = 7.4): 3.870241

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.242

Product Information

• Purity: 95%