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

• ChemBase ID: 46236
• Molecular Formular: C17H27Cl2NO
• Molecular Mass: 332.30838
• Monoisotopic Mass: 331.14696985
• SMILES: c1(C(C)(C)C)c(ccc(c1)Cl)OCCC1CNCCC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C17H26ClNO.ClH/c1-17(2,3)15-11-14(18)6-7-16(15)20-10-8-13-5-4-9-19-12-13;/h6-7,11,13,19H,4-5,8-10,12H2,1-3H3;1H
• InChIKey: RJQZFKBGMFDQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-{2-[2-(tert-Butyl)-4-chlorophenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560123
• PubChem SID: 162050999
• PubChem CID: 53409634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2792809
• LogD (pH = 7.4): 1.655331
• Log P: 4.513603
• Molar Refractivity: 85.5673 cm^3
• Polarizability: 33.839798 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