1-(3-chloro-4-methylphenyl)piperidine

• ChemBase ID: 90151
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: N1(c2cc(c(cc2)C)Cl)CCCCC1
• Canonical SMILES: Cc1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C12H16ClN/c1-10-5-6-11(9-12(10)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: BVTFSKQEMUXBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)piperidine
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)piperidine
• Synonyms: 1-(3-Chloro-4-methylphenyl)piperidine

Database IDs

• PubChem SID: 162104764
• PubChem CID: 26967047

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.048885
• Log P: 4.049122
• Molar Refractivity: 62.4746 cm^3
• Polarizability: 23.571856 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0306783

PROPERTIES

Safety Information

• Storage Warning: Irritant