1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 311771
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: N1(CC(COc2c(Br)cccc2)O)CCCC1
• Canonical SMILES: OC(CN1CCCC1)COc1ccccc1Br
• InChI: InChI=1S/C13H18BrNO2/c14-12-5-1-2-6-13(12)17-10-11(16)9-15-7-3-4-8-15/h1-2,5-6,11,16H,3-4,7-10H2
• InChIKey: ZPUOKDVHZIOSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol

Database IDs

• CAS Number: 3680-41-9
• MDL Number: MFCD03706127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75339246
• LogD (pH = 7.4): 0.8947668
• Log P: 2.3784342
• Molar Refractivity: 71.6666 cm^3
• Polarizability: 28.081291 Å^3
• Polar Surface Area: 32.7 Å^2