4-[2-(3-chlorophenyl)ethyl]piperidine

• ChemBase ID: 34563
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: N1CCC(CC1)CCc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)CCC1CCNCC1
• InChI: InChI=1S/C13H18ClN/c14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11/h1-3,10-11,15H,4-9H2
• InChIKey: RRGOZBMVNAAEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(3-chlorophenyl)ethyl]piperidine
• Synonyms: 4-[2-(3-Chlorophenyl)ethyl]piperidine

Database IDs

• MDL Number: MFCD06740176
• PubChem SID: 160997870
• PubChem CID: 4341899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33990458
• LogD (pH = 7.4): 0.7962302
• Log P: 3.5714927
• Molar Refractivity: 65.4858 cm^3
• Polarizability: 25.80855 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false