N-(4-amino-2-methylphenyl)-3-methylbenzamide

• ChemBase ID: 23024
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1cc(ccc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C15H16N2O/c1-10-4-3-5-12(8-10)15(18)17-14-7-6-13(16)9-11(14)2/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: XVMUECRLOQVDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-3-methylbenzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD09044147
• PubChem SID: 160986331
• PubChem CID: 16771839

CALCULATED PROPERTIES

• Acid pKa: 12.8028555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2467425
• LogD (pH = 7.4): 3.2628367
• Log P: 3.2630475
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.615026 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false