N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide

• ChemBase ID: 289991
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: O=C(N(C)C)CCC(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C13H17NO2/c1-10-4-6-11(7-5-10)12(15)8-9-13(16)14(2)3/h4-7H,8-9H2,1-3H3
• InChIKey: UCHIPYQVWBWPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide
• IUPAC Traditional name: N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide
• Synonyms: N,N-Dimethyl-4-oxo-4-(p-tolyl)butanamide

Database IDs

• CAS Number: 402470-91-1
• PubChem SID: 180675522
• PubChem CID: 9877834

CALCULATED PROPERTIES

• Acid pKa: 15.13065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5095869
• LogD (pH = 7.4): 1.5095869
• Log P: 1.5095869
• Molar Refractivity: 64.0109 cm^3
• Polarizability: 24.3997 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%