2-[(2-phenylethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 28464
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(c(nccc1)NCCc1ccccc1)C#N
• Canonical SMILES: N#Cc1cccnc1NCCc1ccccc1
• InChI: InChI=1S/C14H13N3/c15-11-13-7-4-9-16-14(13)17-10-8-12-5-2-1-3-6-12/h1-7,9H,8,10H2,(H,16,17)
• InChIKey: RKRXVGCIBRUZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-phenylethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(2-Phenylethyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455274
• PubChem SID: 160991771
• PubChem CID: 15073509

CALCULATED PROPERTIES

• Acid pKa: 18.508652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6906226
• LogD (pH = 7.4): 2.6920216
• Log P: 2.6920395
• Molar Refractivity: 69.4976 cm^3
• Polarizability: 25.616533 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false