2-(benzylamino)pyridine-3-carbonitrile

• ChemBase ID: 28463
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(c(C#N)cccn1)NCc1ccccc1
• Canonical SMILES: N#Cc1cccnc1NCc1ccccc1
• InChI: InChI=1S/C13H11N3/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,15,16)
• InChIKey: GSDQHSDPGWFMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(benzylamino)pyridine-3-carbonitrile
• Synonyms: 2-(Benzylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD09455270
• PubChem SID: 160991770
• PubChem CID: 562158

CALCULATED PROPERTIES

• Acid pKa: 17.070026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4020944
• LogD (pH = 7.4): 2.4033623
• Log P: 2.4033782
• Molar Refractivity: 64.7426 cm^3
• Polarizability: 23.847252 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false