2-chloro-N-{1-[4-(propan-2-yl)phenyl]ethyl}acetamide

• ChemBase ID: 236840
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)C(C)C)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C13H18ClNO/c1-9(2)11-4-6-12(7-5-11)10(3)15-13(16)8-14/h4-7,9-10H,8H2,1-3H3,(H,15,16)
• InChIKey: OEHBKRFGXPACOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[4-(propan-2-yl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-isopropylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-isopropylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06358035
• PubChem SID: 164292750
• PubChem CID: 4983231

CALCULATED PROPERTIES

• Acid pKa: 12.436346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1167889
• LogD (pH = 7.4): 3.1167853
• Log P: 3.1167889
• Molar Refractivity: 67.338 cm^3
• Polarizability: 26.16116 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.299

Product Information

• Purity: 95%