3-(2-bromo-4-phenylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46162
• Molecular Formular: C17H19BrClNO
• Molecular Mass: 368.69586
• Monoisotopic Mass: 367.03385391
• SMILES: c1(cc(c(OCC2CNCC2)cc1)Br)c1ccccc1.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C17H18BrNO.ClH/c18-16-10-15(14-4-2-1-3-5-14)6-7-17(16)20-12-13-8-9-19-11-13;/h1-7,10,13,19H,8-9,11-12H2;1H
• InChIKey: JBMBCYLFHKGIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-phenylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-phenylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-{[(3-Bromo[1,1'-biphenyl]-4-yl)oxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560049
• PubChem SID: 162050925
• PubChem CID: 56829675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6933264
• LogD (pH = 7.4): 0.85193646
• Log P: 3.9328995
• Molar Refractivity: 85.5548 cm^3
• Polarizability: 34.60296 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