N-[(4-methylphenyl)methyl]-3-oxobutanamide

• ChemBase ID: 259157
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(CC(=O)C)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C12H15NO2/c1-9-3-5-11(6-4-9)8-13-12(15)7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: VEIYXUWSYZVVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-3-oxobutanamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-3-oxobutanamide
• Synonyms: N-[(4-methylphenyl)methyl]-3-oxobutanamide; N-(4-methylbenzyl)-3-oxobutanamide

Database IDs

• CAS Number: 710307-99-6
• MDL Number: MFCD03584671
• PubChem SID: 164315067
• PubChem CID: 4100581

CALCULATED PROPERTIES

• Acid pKa: 10.938033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6531346
• LogD (pH = 7.4): 1.6530105
• Log P: 1.6531363
• Molar Refractivity: 58.9116 cm^3
• Polarizability: 22.576054 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%