4-[(4-bromophenyl)methoxy]piperidine hydrochloride

• ChemBase ID: 47347
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: N1CCC(OCc2ccc(Br)cc2)CC1.Cl
• Canonical SMILES: Brc1ccc(cc1)COC1CCNCC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12;/h1-4,12,14H,5-9H2;1H
• InChIKey: SMVMEMRCOQHSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[(4-bromophenyl)methoxy]piperidine hydrochloride
• Synonyms: 4-[(4-Bromobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561214
• PubChem SID: 162052110
• PubChem CID: 13194468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9584005
• LogD (pH = 7.4): -0.26997745
• Log P: 2.2615333
• Molar Refractivity: 65.4043 cm^3
• Polarizability: 25.585096 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