3-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46756
• Molecular Formular: C20H25Cl2NO
• Molecular Mass: 366.3246
• Monoisotopic Mass: 365.13131979
• SMILES: c1(c(ccc(c1)Cl)OCCC1CNCCC1)Cc1ccccc1.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C20H24ClNO.ClH/c21-19-8-9-20(23-12-10-17-7-4-11-22-15-17)18(14-19)13-16-5-2-1-3-6-16;/h1-3,5-6,8-9,14,17,22H,4,7,10-13,15H2;1H
• InChIKey: SHTOGMRRTOGECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2-Benzyl-4-chlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560643
• PubChem SID: 162051519
• PubChem CID: 56830482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8260187
• LogD (pH = 7.4): 2.2020688
• Log P: 5.060341
• Molar Refractivity: 96.6386 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