2-(piperidin-1-ylmethyl)benzonitrile

• ChemBase ID: 256927
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#Cc1c(CN2CCCCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C13H16N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9,11H2
• InChIKey: GZCZPFLQOUIXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)benzonitrile
• Synonyms: 2-(piperidin-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09944461
• PubChem SID: 164312837
• PubChem CID: 15075915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26350287
• LogD (pH = 7.4): 2.0112388
• Log P: 2.621105
• Molar Refractivity: 62.4643 cm^3
• Polarizability: 24.031162 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%