4-[2-(2,4-dichloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46751
• Molecular Formular: C15H22Cl3NO
• Molecular Mass: 338.70028
• Monoisotopic Mass: 337.07669737
• SMILES: c1(c(c(cc(c1Cl)C)OCCC1CCNCC1)Cl)C.Cl
• Canonical SMILES: Cc1cc(OCCC2CCNCC2)c(c(c1Cl)C)Cl.Cl
• InChI: InChI=1S/C15H21Cl2NO.ClH/c1-10-9-13(15(17)11(2)14(10)16)19-8-5-12-3-6-18-7-4-12;/h9,12,18H,3-8H2,1-2H3;1H
• InChIKey: MXRZZGCHUXIACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dichloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,4-dichloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2,4-Dichloro-3,5-dimethylphenoxy)ethyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560638
• PubChem SID: 162051514
• PubChem CID: 53409972

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2898948
• LogD (pH = 7.4): 1.7462847
• Log P: 4.5214806
• Molar Refractivity: 81.8656 cm^3
• Polarizability: 31.968548 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false