2-(1-benzylpiperidin-4-yl)acetonitrile

• ChemBase ID: 61733
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N#CCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#CCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H18N2/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14/h1-5,13H,6-8,10-12H2
• InChIKey: ZKOHFVJCKMHYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1-benzylpiperidin-4-yl)acetonitrile
• Synonyms: 2-(1-Benzylpiperidin-4-yl)acetonitrile

Database IDs

• CAS Number: 78056-67-4
• MDL Number: MFCD00010108
• PubChem SID: 162027474
• PubChem CID: 562499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0107964
• LogD (pH = 7.4): 0.53661937
• Log P: 2.2343035
• Molar Refractivity: 66.537 cm^3
• Polarizability: 25.726566 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%