4-(2-chloro-4-ethylphenoxy)piperidine hydrochloride

• ChemBase ID: 46977
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(cc(cc1)CC)Cl)OC1CCNCC1.Cl
• Canonical SMILES: CCc1ccc(c(c1)Cl)OC1CCNCC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-2-10-3-4-13(12(14)9-10)16-11-5-7-15-8-6-11;/h3-4,9,11,15H,2,5-8H2,1H3;1H
• InChIKey: XJPZTDGZSSJMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-ethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-chloro-4-ethylphenoxy)piperidine hydrochloride
• Synonyms: 4-(2-Chloro-4-ethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560864
• PubChem SID: 162051740
• PubChem CID: 56830830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18603118
• LogD (pH = 7.4): 0.658288
• Log P: 3.0213675
• Molar Refractivity: 67.1246 cm^3
• Polarizability: 26.49537 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false