2-(4-methylpiperidin-1-yl)benzonitrile

• ChemBase ID: 290503
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#Cc1ccccc1N1CCC(C)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCC(CC1)C
• InChI: InChI=1S/C13H16N2/c1-11-6-8-15(9-7-11)13-5-3-2-4-12(13)10-14/h2-5,11H,6-9H2,1H3
• InChIKey: QVVFVZZUIIZJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)benzonitrile
• Synonyms: 2-(4-Methylpiperidin-1-yl)benzonitrile

Database IDs

• CAS Number: 158115-67-4
• PubChem SID: 180676034
• PubChem CID: 14931104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0743737
• LogD (pH = 7.4): 3.0747662
• Log P: 3.0747712
• Molar Refractivity: 62.8988 cm^3
• Polarizability: 23.636055 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%