3-[(3-aminophenyl)amino]benzonitrile

• ChemBase ID: 273727
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: N#Cc1cc(Nc2cc(N)ccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Nc1cccc(c1)N
• InChI: InChI=1S/C13H11N3/c14-9-10-3-1-5-12(7-10)16-13-6-2-4-11(15)8-13/h1-8,16H,15H2
• InChIKey: KGKKUZMSQNMMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminophenyl)amino]benzonitrile
• IUPAC Traditional name: 3-[(3-aminophenyl)amino]benzonitrile
• Synonyms: 3-[(3-aminophenyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11101573
• PubChem SID: 164329637
• PubChem CID: 43132819

CALCULATED PROPERTIES

• Acid pKa: 19.449934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3898718
• LogD (pH = 7.4): 2.4396682
• Log P: 2.4403417
• Molar Refractivity: 64.9662 cm^3
• Polarizability: 24.047312 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%