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

• ChemBase ID: 47349
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: N1CCC(COCc2ccc(Br)cc2)CC1.Cl
• Canonical SMILES: Brc1ccc(cc1)COCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c14-13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12;/h1-4,12,15H,5-10H2;1H
• InChIKey: XBEZXVBDPJRKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561216
• PubChem SID: 162052112
• PubChem CID: 56831214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50928736
• LogD (pH = 7.4): -0.048532724
• Log P: 2.722134
• Molar Refractivity: 70.2223 cm^3
• Polarizability: 27.413296 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false