4-(piperidin-1-ylmethyl)benzonitrile

• ChemBase ID: 92948
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#Cc1ccc(cc1)CN1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C13H16N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-9,11H2
• InChIKey: JOGVBKNLRQCYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)benzonitrile
• Synonyms: 4-(piperidin-1-ylmethyl)benzonitrile; 4-(Piperidin-1-ylmethyl)benzonitrile 97%

Database IDs

• CAS Number: 727733-92-8
• MDL Number: MFCD06796182
• PubChem SID: 162079646
• PubChem CID: 7537603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4411285
• LogD (pH = 7.4): 1.247338
• Log P: 2.621105
• Molar Refractivity: 62.4643 cm^3
• Polarizability: 24.030773 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.5-40.5°C

Product Information

• Purity: 97%