N-[4-(2-chloroacetyl)phenyl]-3-methylbutanamide

• ChemBase ID: 231504
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)CC(C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)CC(C)C
• InChI: InChI=1S/C13H16ClNO2/c1-9(2)7-13(17)15-11-5-3-10(4-6-11)12(16)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)
• InChIKey: UIPMEGWXPPKGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]-3-methylbutanamide
• Synonyms: N-[4-(2-Chloro-acetyl)-phenyl]-3-methyl-butyramide

Database IDs

• MDL Number: MFCD03982631
• PubChem SID: 164287414
• PubChem CID: 3429834

CALCULATED PROPERTIES

• Acid pKa: 13.591583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7380712
• LogD (pH = 7.4): 2.738071
• Log P: 2.7380712
• Molar Refractivity: 69.8535 cm^3
• Polarizability: 26.298292 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%