2,4-diamino-N-phenylbenzamide

• ChemBase ID: 56094
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(C(=O)Nc2ccccc2)c(cc(cc1)N)N
• Canonical SMILES: Nc1ccc(c(c1)N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H13N3O/c14-9-6-7-11(12(15)8-9)13(17)16-10-4-2-1-3-5-10/h1-8H,14-15H2,(H,16,17)
• InChIKey: DLHWNBZHYWNPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-N-phenylbenzamide
• IUPAC Traditional name: 2,4-diamino-N-phenylbenzamide
• Synonyms: 2,4-Diamino-N-phenylbenzamide

Database IDs

• MDL Number: MFCD00451466
• PubChem SID: 162060857
• PubChem CID: 1380795

CALCULATED PROPERTIES

• Acid pKa: 12.825963
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0529916
• LogD (pH = 7.4): 2.0572228
• Log P: 2.0572786
• Molar Refractivity: 70.9923 cm^3
• Polarizability: 25.217363 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false