3-(2-bromophenoxymethyl)piperidine

• ChemBase ID: 20668
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N1CC(COc2c(Br)cccc2)CCC1
• Canonical SMILES: Brc1ccccc1OCC1CCCNC1
• InChI: InChI=1S/C12H16BrNO/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2
• InChIKey: LWSGZNITGPTSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(2-bromophenoxymethyl)piperidine
• Synonyms: 3-[(2-Bromophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687053
• PubChem SID: 160983975
• PubChem CID: 45075313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49164435
• LogD (pH = 7.4): 0.16594307
• Log P: 2.7302427
• Molar Refractivity: 65.0196 cm^3
• Polarizability: 25.58263 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