3-(4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20881
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(cc(cc1C)OC1CNCCC1)C)Cl.Cl
• Canonical SMILES: Clc1c(C)cc(cc1C)OC1CCCNC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-9-6-12(7-10(2)13(9)14)16-11-4-3-5-15-8-11;/h6-7,11,15H,3-5,8H2,1-2H3;1H
• InChIKey: MXVWGCXBVGEJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Chloro-3,5-dimethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD12405043
• PubChem SID: 160984188
• PubChem CID: 46735664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3795637
• LogD (pH = 7.4): 1.4994452
• Log P: 3.5476232
• Molar Refractivity: 67.344 cm^3
• Polarizability: 26.392038 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false