2-[2-(2-bromo-4-methoxyphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46113
• Molecular Formular: C14H21BrClNO2
• Molecular Mass: 350.67904
• Monoisotopic Mass: 349.0444186
• SMILES: c1(cc(ccc1OCCC1NCCCC1)OC)Br.Cl
• Canonical SMILES: COc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H20BrNO2.ClH/c1-17-12-5-6-14(13(15)10-12)18-9-7-11-4-2-3-8-16-11;/h5-6,10-11,16H,2-4,7-9H2,1H3;1H
• InChIKey: AVINCIBVTNIRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-bromo-4-methoxyphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-bromo-4-methoxyphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(2-Bromo-4-methoxyphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560000
• PubChem SID: 162050876
• PubChem CID: 56829613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19318928
• LogD (pH = 7.4): 0.39971346
• Log P: 3.0323455
• Molar Refractivity: 76.0092 cm^3
• Polarizability: 29.959215 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false