3-benzylpiperidine

• ChemBase ID: 17022
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(CC2CCCNC2)ccccc1
• Canonical SMILES: C1CCC(CN1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12-13H,4,7-10H2
• InChIKey: BKDMXVREWXKZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylpiperidine
• IUPAC Traditional name: 3-benzylpiperidine
• Synonyms: 3-Benzyl-piperidine; 3-benzylpiperidine

Database IDs

• CAS Number: 13603-25-3
• MDL Number: MFCD03426127
• PubChem SID: 160980329
• PubChem CID: 114551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6269857
• LogD (pH = 7.4): -0.080483206
• Log P: 2.6008332
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.160116 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%