3-amino-N-(3-cyanophenyl)benzamide

• ChemBase ID: 261125
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: C(=O)(Nc1cc(C#N)ccc1)c1cc(N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H11N3O/c15-9-10-3-1-6-13(7-10)17-14(18)11-4-2-5-12(16)8-11/h1-8H,16H2,(H,17,18)
• InChIKey: SBIQYLBPMQVVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740033
• PubChem SID: 164317035
• PubChem CID: 16793220

CALCULATED PROPERTIES

• Acid pKa: 11.100891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.091172
• LogD (pH = 7.4): 2.0922046
• Log P: 2.092301
• Molar Refractivity: 72.0135 cm^3
• Polarizability: 25.904955 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%