4-amino-N-(2-methylphenyl)benzamide

• ChemBase ID: 56093
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1c(ccc(c1)C(=O)Nc1c(C)cccc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H14N2O/c1-10-4-2-3-5-13(10)16-14(17)11-6-8-12(15)9-7-11/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: HARHPNGPIOLPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 888-78-8
• MDL Number: MFCD00443937
• PubChem SID: 162060856
• PubChem CID: 120440

CALCULATED PROPERTIES

• Acid pKa: 12.752223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7484696
• LogD (pH = 7.4): 2.7496114
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.849346 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