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

• ChemBase ID: 47089
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(ccc(c1)OCC1CCNCC1)Cl)CC.Cl
• Canonical SMILES: CCc1cc(OCC2CCNCC2)ccc1Cl.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-2-12-9-13(3-4-14(12)15)17-10-11-5-7-16-8-6-11;/h3-4,9,11,16H,2,5-8,10H2,1H3;1H
• InChIKey: OYMPDNAZKKEOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560973
• PubChem SID: 162051852
• PubChem CID: 56830990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25054735
• LogD (pH = 7.4): 0.71131814
• Log P: 3.4819682
• Molar Refractivity: 71.9426 cm^3
• Polarizability: 28.31139 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false