3-benzoyl-4-methylaniline

• ChemBase ID: 797773
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: C(=O)(c1ccccc1)c1c(ccc(c1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C14H13NO/c1-10-7-8-12(15)9-13(10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3
• InChIKey: RQADOEBDTNZYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4-methylaniline
• IUPAC Traditional name: 3-benzoyl-4-methylaniline
• Synonyms: (5-Amino-2-methyl-phenyl)-phenyl-methanone

Database IDs

• CAS Number: 802593-83-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.109381
• LogD (pH = 7.4): 3.1169963
• Log P: 3.1170943
• Molar Refractivity: 66.3751 cm^3
• Polarizability: 24.911072 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%