2-{[(4-methoxyphenyl)methyl]amino}pyridine-4-carbonitrile

• ChemBase ID: 795764
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(cc(ncc1)NCc1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)CNc1nccc(c1)C#N
• InChI: InChI=1S/C14H13N3O/c1-18-13-4-2-11(3-5-13)10-17-14-8-12(9-15)6-7-16-14/h2-8H,10H2,1H3,(H,16,17)
• InChIKey: GDOLTFXKNDDGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]amino}pyridine-4-carbonitrile
• Synonyms: 2-((4-Methoxybenzyl)aMino)isonicotinonitrile

Database IDs

• CAS Number: 618446-32-5

CALCULATED PROPERTIES

• Acid pKa: 19.32947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2454383
• LogD (pH = 7.4): 2.2457037
• Log P: 2.245707
• Molar Refractivity: 71.2058 cm^3
• Polarizability: 26.349945 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%