4-[2-(2,4-dibromophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46435
• Molecular Formular: C13H18Br2ClNO
• Molecular Mass: 399.54912
• Monoisotopic Mass: 396.94436588
• SMILES: c1(cc(ccc1OCCC1CCNCC1)Br)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)Br)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H17Br2NO.ClH/c14-11-1-2-13(12(15)9-11)17-8-5-10-3-6-16-7-4-10;/h1-2,9-10,16H,3-8H2;1H
• InChIKey: IPYVDIOXAVRLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dibromophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,4-dibromophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2,4-Dibromophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560322
• PubChem SID: 162051198
• PubChem CID: 56830034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5924679
• LogD (pH = 7.4): 1.0488579
• Log P: 3.8240538
• Molar Refractivity: 77.4192 cm^3
• Polarizability: 30.339157 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