2-[2-(2-bromophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46433
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: N1C(CCOc2c(Br)cccc2)CCCC1.Cl
• Canonical SMILES: Brc1ccccc1OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c14-12-6-1-2-7-13(12)16-10-8-11-5-3-4-9-15-11;/h1-2,6-7,11,15H,3-5,8-10H2;1H
• InChIKey: YEPLXYZPJFREOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-bromophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-bromophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(2-Bromophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560320
• PubChem SID: 162051196
• PubChem CID: 56830032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03551801
• LogD (pH = 7.4): 0.5573847
• Log P: 3.1900167
• Molar Refractivity: 69.546 cm^3
• Polarizability: 27.410824 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