2-[2-(3-bromophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46545
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: N1C(CCOc2cc(Br)ccc2)CCCC1.Cl
• Canonical SMILES: Brc1cccc(c1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c14-11-4-3-6-13(10-11)16-9-7-12-5-1-2-8-15-12;/h3-4,6,10,12,15H,1-2,5,7-9H2;1H
• InChIKey: AOKZENZYNYILFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-bromophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(3-bromophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(3-Bromophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560432
• PubChem SID: 162051308
• PubChem CID: 56830199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03551802
• LogD (pH = 7.4): 0.55738455
• Log P: 3.1900167
• Molar Refractivity: 69.546 cm^3
• Polarizability: 27.403631 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