4-[(3-bromophenyl)methoxy]piperidine

• ChemBase ID: 117827
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N1CCC(OCc2cc(Br)ccc2)CC1
• Canonical SMILES: Brc1cccc(c1)COC1CCNCC1
• InChI: InChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12/h1-3,8,12,14H,4-7,9H2
• InChIKey: LGJZIPAPZVTQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methoxy]piperidine
• IUPAC Traditional name: 4-[(3-bromophenyl)methoxy]piperidine
• Synonyms: 4-[(3-bromobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561209
• PubChem SID: 162090004
• PubChem CID: 39062721

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: 25.585125 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.093

Product Information

• Purity: 95+%
• Salt Data: HCl