2-[benzyl(methyl)amino]pyridine-4-carbonitrile

• ChemBase ID: 796943
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(cc(ncc1)N(C)Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccnc(c1)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H13N3/c1-17(11-12-5-3-2-4-6-12)14-9-13(10-15)7-8-16-14/h2-9H,11H2,1H3
• InChIKey: IRKQQTHLUICKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[benzyl(methyl)amino]pyridine-4-carbonitrile
• Synonyms: 2-(Benzyl(Methyl)aMino)isonicotinonitrile

Database IDs

• CAS Number: 501378-53-6

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0384564
• LogD (pH = 7.4): 3.0386417
• Log P: 3.038644
• Molar Refractivity: 68.9774 cm^3
• Polarizability: 25.69001 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Purity: 97%