1-benzyl-3-(chloromethyl)piperidine

• ChemBase ID: 309478
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: N1(CC(CCl)CCC1)Cc1ccccc1
• Canonical SMILES: ClCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18ClN/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: SHRHCPIREAQQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(chloromethyl)piperidine
• IUPAC Traditional name: 1-benzyl-3-(chloromethyl)piperidine
• Synonyms: 1-benzyl-3-(chloromethyl)piperidine

Database IDs

• CAS Number: 104778-58-7
• MDL Number: MFCD09746063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.09261779
• LogD (pH = 7.4): 1.5175349
• Log P: 3.0894516
• Molar Refractivity: 66.0952 cm^3
• Polarizability: 25.837242 Å^3
• Polar Surface Area: 3.24 Å^2