6-[(3-methylcyclohexyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 242977
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#Cc1cnc(NC2CC(CCC2)C)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NC1CCCC(C1)C
• InChI: InChI=1S/C13H17N3/c1-10-3-2-4-12(7-10)16-13-6-5-11(8-14)9-15-13/h5-6,9-10,12H,2-4,7H2,1H3,(H,15,16)
• InChIKey: AHQYOMGHFQAWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methylcyclohexyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(3-methylcyclohexyl)amino]pyridine-3-carbonitrile
• Synonyms: 6-[(3-methylcyclohexyl)amino]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD12408963
• PubChem SID: 164298887
• PubChem CID: 43317163

CALCULATED PROPERTIES

• Acid pKa: 19.034399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7645266
• LogD (pH = 7.4): 2.7651865
• Log P: 2.765195
• Molar Refractivity: 65.6928 cm^3
• Polarizability: 24.564491 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.403

Product Information

• Purity: 95%