3-(4-chloro-3-ethylphenoxy)piperidine hydrochloride

• ChemBase ID: 47086
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(ccc(c1)OC1CNCCC1)Cl)CC.Cl
• Canonical SMILES: CCc1cc(ccc1Cl)OC1CCCNC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-2-10-8-11(5-6-13(10)14)16-12-4-3-7-15-9-12;/h5-6,8,12,15H,2-4,7,9H2,1H3;1H
• InChIKey: LCWOYUUAYMSEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-ethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-3-ethylphenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Chloro-3-ethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560970
• PubChem SID: 162051849
• PubChem CID: 56830984

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4341459
• Log P: 3.4787705
• Molar Refractivity: 66.9038 cm^3
• Polarizability: 26.46922 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3113125

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false