4-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46475
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(ccc(c1)C)Cl)OCCC1CCNCC1.Cl
• Canonical SMILES: Clc1ccc(cc1OCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-11-2-3-13(15)14(10-11)17-9-6-12-4-7-16-8-5-12;/h2-3,10,12,16H,4-9H2,1H3;1H
• InChIKey: LJPMLEINTZQBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2-Chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560362
• PubChem SID: 162051238
• PubChem CID: 56830103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17242874
• LogD (pH = 7.4): 0.6288187
• Log P: 3.4040146
• Molar Refractivity: 72.0196 cm^3
• Polarizability: 28.335579 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