3-oxo-N-[4-(propan-2-yl)phenyl]butanamide

• ChemBase ID: 257381
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(CC(=O)C)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CC(=O)C
• InChI: InChI=1S/C13H17NO2/c1-9(2)11-4-6-12(7-5-11)14-13(16)8-10(3)15/h4-7,9H,8H2,1-3H3,(H,14,16)
• InChIKey: IGGMEQJQILNDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-3-oxobutanamide
• Synonyms: N-(4-isopropylphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 401639-34-7
• MDL Number: MFCD01001273
• PubChem SID: 164313291
• PubChem CID: 955518

CALCULATED PROPERTIES

• Acid pKa: 10.796948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.677817
• LogD (pH = 7.4): 2.6776454
• Log P: 2.6778193
• Molar Refractivity: 65.007 cm^3
• Polarizability: 24.40674 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%