N-[4-(2-chloropropanoyl)phenyl]-2-methylpropanamide

• ChemBase ID: 244564
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(Nc1ccc(C(=O)C(Cl)C)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)C(Cl)C)C
• InChI: InChI=1S/C13H16ClNO2/c1-8(2)13(17)15-11-6-4-10(5-7-11)12(16)9(3)14/h4-9H,1-3H3,(H,15,17)
• InChIKey: NKRRDBOALIKWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloropropanoyl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-(2-chloropropanoyl)phenyl]-2-methylpropanamide
• Synonyms: N-[4-(2-chloropropanoyl)phenyl]-2-methylpropanamide

Database IDs

• MDL Number: MFCD06380387
• PubChem SID: 164300474
• PubChem CID: 4961789

CALCULATED PROPERTIES

• Acid pKa: 13.475178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.118234
• LogD (pH = 7.4): 3.1182334
• Log P: 3.118234
• Molar Refractivity: 69.7723 cm^3
• Polarizability: 26.299051 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%