2-benzoyl-4-methylaniline

• ChemBase ID: 288796
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: O=C(c1cc(C)ccc1N)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C14H13NO/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3
• InChIKey: MZPDVYDLHYUTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17852-28-7
• MDL Number: MFCD00156832
• PubChem SID: 180674327
• PubChem CID: 87335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7658365
• LogD (pH = 7.4): 3.7670784
• Log P: 3.7670944
• Molar Refractivity: 66.3751 cm^3
• Polarizability: 24.91113 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%