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

• ChemBase ID: 46437
• Molecular Formular: C13H18Br2ClNO
• Molecular Mass: 399.54912
• Monoisotopic Mass: 396.94436588
• SMILES: c1(cc(ccc1OCCC1NCCCC1)Br)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H17Br2NO.ClH/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11;/h4-5,9,11,16H,1-3,6-8H2;1H
• InChIKey: GHFJNZAXPOLWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560324
• PubChem SID: 162051200
• PubChem CID: 56830038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73323464
• LogD (pH = 7.4): 1.3261373
• Log P: 3.9587693
• Molar Refractivity: 77.1688 cm^3
• Polarizability: 30.339155 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