1-[2-(4-bromophenoxy)ethyl]piperidine

• ChemBase ID: 800334
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: C1CCN(CC1)CCOc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C13H18BrNO/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2
• InChIKey: PDUKJODPFIFHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]piperidine
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]piperidine
• Synonyms: 1-[2-(4-Bromo-phenoxy)-ethyl]-piperidine

Database IDs

• CAS Number: 836-58-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36487263
• LogD (pH = 7.4): 2.0395727
• Log P: 3.453338
• Molar Refractivity: 70.3051 cm^3
• Polarizability: 27.403254 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%