3-{[(6-bromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride

• ChemBase ID: 20715
• Molecular Formular: C16H19BrClNO
• Molecular Mass: 356.68516
• Monoisotopic Mass: 355.03385391
• SMILES: c12c(cc(cc2)Br)ccc(c1)OCC1CNCCC1.Cl
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2)OCC1CCCNC1.Cl
• InChI: InChI=1S/C16H18BrNO.ClH/c17-15-5-3-14-9-16(6-4-13(14)8-15)19-11-12-2-1-7-18-10-12;/h3-6,8-9,12,18H,1-2,7,10-11H2;1H
• InChIKey: IZZOZRDPLWNHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-bromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(6-bromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[(6-Bromo-2-naphthyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD12026497
• PubChem SID: 160984022
• PubChem CID: 46735619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4978324
• LogD (pH = 7.4): 1.1554196
• Log P: 3.7197196
• Molar Refractivity: 81.4698 cm^3
• Polarizability: 33.0002 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false