N-{4-[4-(2-chloroacetyl)phenyl]butan-2-yl}acetamide

• ChemBase ID: 248976
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: C(=O)(NC(CCc1ccc(C(=O)CCl)cc1)C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CCC(NC(=O)C)C
• InChI: InChI=1S/C14H18ClNO2/c1-10(16-11(2)17)3-4-12-5-7-13(8-6-12)14(18)9-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
• InChIKey: WZEMQPVZBVNADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(2-chloroacetyl)phenyl]butan-2-yl}acetamide
• IUPAC Traditional name: N-{4-[4-(2-chloroacetyl)phenyl]butan-2-yl}acetamide
• Synonyms: N-{3-[4-(chloroacetyl)phenyl]-1-methylpropyl}acetamide

Database IDs

• MDL Number: MFCD06655601
• PubChem SID: 164304886
• PubChem CID: 4962168

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1626565
• LogD (pH = 7.4): 2.162657
• Log P: 2.162657
• Molar Refractivity: 72.906 cm^3
• Polarizability: 28.145218 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.987467
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%