3-amino-4-(benzylamino)benzamide

• ChemBase ID: 241131
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=O)(c1cc(c(NCc2ccccc2)cc1)N)N
• Canonical SMILES: Nc1cc(ccc1NCc1ccccc1)C(=O)N
• InChI: InChI=1S/C14H15N3O/c15-12-8-11(14(16)18)6-7-13(12)17-9-10-4-2-1-3-5-10/h1-8,17H,9,15H2,(H2,16,18)
• InChIKey: WLHCSEBRNHHRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11980478
• PubChem SID: 164297041
• PubChem CID: 43382670

CALCULATED PROPERTIES

• Acid pKa: 15.412891
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.189391
• LogD (pH = 7.4): 1.1921757
• Log P: 1.1922114
• Molar Refractivity: 74.6432 cm^3
• Polarizability: 26.872469 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%