4-[(4-methylpiperidin-1-yl)methyl]benzonitrile

• ChemBase ID: 254668
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N#Cc1ccc(CN2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C14H18N2/c1-12-6-8-16(9-7-12)11-14-4-2-13(10-15)3-5-14/h2-5,12H,6-9,11H2,1H3
• InChIKey: CSHDBZOBKRBPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4-methylpiperidin-1-yl)methyl]benzonitrile
• Synonyms: 4-[(4-methylpiperidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09863331
• PubChem SID: 164310578
• PubChem CID: 28367942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23709714
• LogD (pH = 7.4): 1.4017725
• Log P: 2.908124
• Molar Refractivity: 67.0129 cm^3
• Polarizability: 25.87724 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%