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

• ChemBase ID: 42871
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c1cccc(c1)CC1CCN(CC1)CC#N
• Canonical SMILES: N#CCN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H18N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-7,9-12H2
• InChIKey: SHAVSWMWBQLOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25842-31-3
• MDL Number: MFCD09152769
• PubChem SID: 162047634
• PubChem CID: 10680164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0603201
• LogD (pH = 7.4): 2.434229
• Log P: 2.4418595
• Molar Refractivity: 66.4386 cm^3
• Polarizability: 25.65026 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%