3-amino-N-(4-aminophenyl)benzamide

• ChemBase ID: 123338
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1ccc(N)cc1)c1cc(N)ccc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H13N3O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,14-15H2,(H,16,17)
• InChIKey: UDKYPBUWOIPGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-aminophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(4-aminophenyl)benzamide
• Synonyms: 3-amino-N-(4-aminophenyl)benzamide

Database IDs

• PubChem SID: 162217691
• PubChem CID: 221114

CALCULATED PROPERTIES

• Acid pKa: 12.71893
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3957456
• LogD (pH = 7.4): 1.4071299
• Log P: 1.4072787
• Molar Refractivity: 70.9923 cm^3
• Polarizability: 25.215654 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true