2-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46757
• Molecular Formular: C20H25Cl2NO
• Molecular Mass: 366.3246
• Monoisotopic Mass: 365.13131979
• SMILES: c1(c(ccc(c1)Cl)OCCC1NCCCC1)Cc1ccccc1.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C20H24ClNO.ClH/c21-18-9-10-20(23-13-11-19-8-4-5-12-22-19)17(15-18)14-16-6-2-1-3-7-16;/h1-3,6-7,9-10,15,19,22H,4-5,8,11-14H2;1H
• InChIKey: BAYOXXLPZOFBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(2-Benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560644
• PubChem SID: 162051520
• PubChem CID: 56830484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8915681
• LogD (pH = 7.4): 2.4844706
• Log P: 5.1171026
• Molar Refractivity: 96.4652 cm^3
• Polarizability: 37.92188 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false