3-(3,4-dimethylbenzoyl)aniline

• ChemBase ID: 310685
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: C(=O)(c1cc(c(cc1)C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H15NO/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(16)9-12/h3-9H,16H2,1-2H3
• InChIKey: OLVMPYGFMSAMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylbenzoyl)aniline
• IUPAC Traditional name: 3-(3,4-dimethylbenzoyl)aniline
• Synonyms: (3-aminophenyl)(3,4-dimethylphenyl)methanone

Database IDs

• CAS Number: 62261-58-9
• MDL Number: MFCD00446980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6276681
• LogD (pH = 7.4): 3.6304798
• Log P: 3.6305156
• Molar Refractivity: 71.4163 cm^3
• Polarizability: 26.677206 Å^3
• Polar Surface Area: 43.09 Å^2