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

• ChemBase ID: 234895
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C14H20ClNO/c1-10(2)8-12-4-6-13(7-5-12)11(3)16-14(17)9-15/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
• InChIKey: ZKJYXNBRCJSCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357847
• PubChem SID: 164290805
• PubChem CID: 3554696

CALCULATED PROPERTIES

• Acid pKa: 12.509459
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5613575
• LogD (pH = 7.4): 3.5613544
• Log P: 3.5613575
• Molar Refractivity: 71.939 cm^3
• Polarizability: 28.00262 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%