N-(2-aminophenyl)-4-methylbenzamide

• ChemBase ID: 255370
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1c(N)cccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccccc1N
• InChI: InChI=1S/C14H14N2O/c1-10-6-8-11(9-7-10)14(17)16-13-5-3-2-4-12(13)15/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: LZURKGIPJGMWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(2-aminophenyl)-4-methylbenzamide
• Synonyms: N-(2-aminophenyl)-4-methylbenzamide

Database IDs

• CAS Number: 71255-53-3
• MDL Number: MFCD00447039
• PubChem SID: 164311280
• PubChem CID: 4224989

CALCULATED PROPERTIES

• Acid pKa: 12.204907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7466865
• LogD (pH = 7.4): 2.7495825
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.850157 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%