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

• ChemBase ID: 46177
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(ccc(c1)Cl)OCCC1NCCCC1)C.Cl
• Canonical SMILES: Clc1ccc(c(c1)C)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-11-10-12(15)5-6-14(11)17-9-7-13-4-2-3-8-16-13;/h5-6,10,13,16H,2-4,7-9H2,1H3;1H
• InChIKey: QYESGYDNVCRJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560064
• PubChem SID: 162050940
• PubChem CID: 56829699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3131954
• LogD (pH = 7.4): 0.906098
• Log P: 3.5387301
• Molar Refractivity: 71.7692 cm^3
• Polarizability: 28.312857 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