4-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46779
• Molecular Formular: C14H21BrClNO
• Molecular Mass: 334.67964
• Monoisotopic Mass: 333.04950398
• SMILES: N1CCC(CCOCc2ccc(Br)cc2)CC1.Cl
• Canonical SMILES: Brc1ccc(cc1)COCCC1CCNCC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c15-14-3-1-13(2-4-14)11-17-10-7-12-5-8-16-9-6-12;/h1-4,12,16H,5-11H2;1H
• InChIKey: KIPFSFJITXDFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 4-{2-[(4-Bromobenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560666
• PubChem SID: 162051542
• PubChem CID: 56830513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1428367
• LogD (pH = 7.4): 0.31355315
• Log P: 3.088749
• Molar Refractivity: 74.9003 cm^3
• Polarizability: 29.243452 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false