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

• ChemBase ID: 46161
• Molecular Formular: C19H23BrClNO
• Molecular Mass: 396.74902
• Monoisotopic Mass: 395.06515404
• SMILES: c1(cc(c(cc1)OCCC1NCCCC1)Br)c1ccccc1.Cl
• Canonical SMILES: Brc1cc(ccc1OCCC1CCCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C19H22BrNO.ClH/c20-18-14-16(15-6-2-1-3-7-15)9-10-19(18)22-13-11-17-8-4-5-12-21-17;/h1-3,6-7,9-10,14,17,21H,4-5,8,11-13H2;1H
• InChIKey: PSKKZTRXUXLQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-bromo-4-phenylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-bromo-4-phenylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-{2-[(3-Bromo[1,1'-biphenyl]-4-yl)oxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560048
• PubChem SID: 162050924
• PubChem CID: 56829673

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6117073
• LogD (pH = 7.4): 2.20461
• Log P: 4.837242
• Molar Refractivity: 94.6822 cm^3
• Polarizability: 38.284466 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false