4-[2-(4-tert-butyl-2-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46239
• Molecular Formular: C17H27Cl2NO
• Molecular Mass: 332.30838
• Monoisotopic Mass: 331.14696985
• SMILES: c1(cc(c(cc1)OCCC1CCNCC1)Cl)C(C)(C)C.Cl
• Canonical SMILES: Clc1cc(ccc1OCCC1CCNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H26ClNO.ClH/c1-17(2,3)14-4-5-16(15(18)12-14)20-11-8-13-6-9-19-10-7-13;/h4-5,12-13,19H,6-11H2,1-3H3;1H
• InChIKey: RDPZNGXXTBGHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-tert-butyl-2-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-tert-butyl-2-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-{2-[4-(tert-Butyl)-2-chlorophenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560126
• PubChem SID: 162051002
• PubChem CID: 53410074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2040637
• LogD (pH = 7.4): 1.6604536
• Log P: 4.4356494
• Molar Refractivity: 85.6443 cm^3
• Polarizability: 33.865433 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false