N-(3,4-dimethylphenyl)-3-oxobutanamide

• ChemBase ID: 229194
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(CC(=O)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8-4-5-11(6-9(8)2)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: KKSJXJUYTRVZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-3-oxobutanamide
• Synonyms: N-(3,4-Dimethylphenyl)-3-oxobutanamide; N-(3,4-Dimethyl-phenyl)-3-oxo-butyramide

Database IDs

• CAS Number: 50334-96-8
• MDL Number: MFCD00026255
• PubChem SID: 164285104
• PubChem CID: 296087

CALCULATED PROPERTIES

• Acid pKa: 10.849715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.459651
• LogD (pH = 7.4): 2.459499
• Log P: 2.459653
• Molar Refractivity: 60.8986 cm^3
• Polarizability: 22.48998 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%; 95+%