3-[5-(aminomethyl)pyridin-3-yl]benzonitrile

• ChemBase ID: 797363
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(cc(ccc1)c1cncc(c1)CN)C#N
• Canonical SMILES: NCc1cncc(c1)c1cccc(c1)C#N
• InChI: InChI=1S/C13H11N3/c14-6-10-2-1-3-12(4-10)13-5-11(7-15)8-16-9-13/h1-5,8-9H,7,15H2
• InChIKey: OSSVNFFADBKPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(aminomethyl)pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(aminomethyl)pyridin-3-yl]benzonitrile
• Synonyms: 3-(5-(AMinoMethyl)pyridin-3-yl)benzonitrile

Database IDs

• CAS Number: 1346691-58-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5497719
• LogD (pH = 7.4): -0.32510775
• Log P: 1.3846633
• Molar Refractivity: 63.2323 cm^3
• Polarizability: 25.655636 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%