3-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46780
• Molecular Formular: C14H21BrClNO
• Molecular Mass: 334.67964
• Monoisotopic Mass: 333.04950398
• SMILES: N1CC(CCOCc2ccc(Br)cc2)CCC1.Cl
• Canonical SMILES: Brc1ccc(cc1)COCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c15-14-5-3-13(4-6-14)11-17-9-7-12-2-1-8-16-10-12;/h3-6,12,16H,1-2,7-11H2;1H
• InChIKey: NJQJDCVLRHQZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[(4-bromophenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[(4-Bromobenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560667
• PubChem SID: 162051543
• PubChem CID: 56830515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0676196
• LogD (pH = 7.4): 0.30842328
• Log P: 3.1667027
• Molar Refractivity: 74.8233 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