N-[(3-chlorophenyl)methyl]-N-methyl-3-oxobutanamide

• ChemBase ID: 259194
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(CC(=O)C)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CC(=O)CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)6-12(16)14(2)8-10-4-3-5-11(13)7-10/h3-5,7H,6,8H2,1-2H3
• InChIKey: OESFWZNQDAJVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-methyl-3-oxobutanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-methyl-3-oxobutanamide
• Synonyms: N-[(3-chlorophenyl)methyl]-N-methyl-3-oxobutanamide

Database IDs

• MDL Number: MFCD09817252
• PubChem SID: 164315104
• PubChem CID: 12131491

CALCULATED PROPERTIES

• Acid pKa: 11.356307
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.967435
• LogD (pH = 7.4): 1.9673876
• Log P: 1.9674356
• Molar Refractivity: 63.5719 cm^3
• Polarizability: 24.53661 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%