4-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride

• ChemBase ID: 46884
• Molecular Formular: C16H18Br2ClNO
• Molecular Mass: 435.58122
• Monoisotopic Mass: 432.94436588
• SMILES: c12c(c(OCC3CCNCC3)ccc1cc(cc2)Br)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2Br)OCC1CCNCC1.Cl
• InChI: InChI=1S/C16H17Br2NO.ClH/c17-13-2-3-14-12(9-13)1-4-15(16(14)18)20-10-11-5-7-19-8-6-11;/h1-4,9,11,19H,5-8,10H2;1H
• InChIKey: DTQGZOONEPEOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}piperidine hydrochloride
• Synonyms: 4-{[(1,6-Dibromo-2-naphthyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560771
• PubChem SID: 162051647
• PubChem CID: 56830684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2154946
• LogD (pH = 7.4): 1.6762654
• Log P: 4.4469156
• Molar Refractivity: 89.1914 cm^3
• Polarizability: 35.82164 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