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

• ChemBase ID: 46186
• Molecular Formular: C17H19BrClNO
• Molecular Mass: 368.69586
• Monoisotopic Mass: 367.03385391
• SMILES: c1(c(OCC2CNCC2)ccc(c1)Br)c1ccccc1.Cl
• Canonical SMILES: Brc1ccc(c(c1)c1ccccc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C17H18BrNO.ClH/c18-15-6-7-17(20-12-13-8-9-19-11-13)16(10-15)14-4-2-1-3-5-14;/h1-7,10,13,19H,8-9,11-12H2;1H
• InChIKey: ZGMJSPNSXBOULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-phenylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-bromo-2-phenylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 5-Bromo[1,1'-biphenyl]-2-yl 3-pyrrolidinylmethyl-ether hydrochloride

Database IDs

• MDL Number: MFCD13560073
• PubChem SID: 162050949
• PubChem CID: 56829708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6933264
• LogD (pH = 7.4): 0.8519364
• Log P: 3.9328995
• Molar Refractivity: 85.5548 cm^3
• Polarizability: 34.600616 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