3-amino-N-(3-methylphenyl)benzamide

• ChemBase ID: 23325
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(ccc1)C)c1cc(N)ccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H14N2O/c1-10-4-2-7-13(8-10)16-14(17)11-5-3-6-12(15)9-11/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: WWPARZLQFZGMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-methylphenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(3-methylphenyl)benzamide
• Synonyms: 3-Amino-N-(3-methylphenyl)benzamide

Database IDs

• CAS Number: 14315-23-2
• MDL Number: MFCD00441138
• PubChem SID: 160986632
• PubChem CID: 762856

CALCULATED PROPERTIES

• Acid pKa: 12.464927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7477095
• LogD (pH = 7.4): 2.7496018
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.849596 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