3-(3-bromophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20682
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: N1CC(COc2cc(Br)ccc2)CCC1.Cl
• Canonical SMILES: Brc1cccc(c1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10;/h1,4-5,7,10,14H,2-3,6,8-9H2;1H
• InChIKey: AMMIAVSPDSFSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997931
• PubChem SID: 160983989
• PubChem CID: 46735616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49164438
• LogD (pH = 7.4): 0.16594285
• Log P: 2.7302427
• Molar Refractivity: 65.0196 cm^3
• Polarizability: 25.575483 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