3-(4-benzyl-2-bromophenoxy)piperidine hydrochloride

• ChemBase ID: 46861
• Molecular Formular: C18H21BrClNO
• Molecular Mass: 382.72244
• Monoisotopic Mass: 381.04950398
• SMILES: c1(c(cc(Cc2ccccc2)cc1)Br)OC1CNCCC1.Cl
• Canonical SMILES: Brc1cc(ccc1OC1CCCNC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H20BrNO.ClH/c19-17-12-15(11-14-5-2-1-3-6-14)8-9-18(17)21-16-7-4-10-20-13-16;/h1-3,5-6,8-9,12,16,20H,4,7,10-11,13H2;1H
• InChIKey: LSYAKSMEVJKRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-2-bromophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-benzyl-2-bromophenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Benzyl-2-bromophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560748
• PubChem SID: 162051624
• PubChem CID: 56830648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6140928
• LogD (pH = 7.4): 2.7571898
• Log P: 4.777282
• Molar Refractivity: 89.8168 cm^3
• Polarizability: 35.03948 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