1-{2-[(1-bromonaphthalen-2-yl)oxy]ethyl}pyrrolidine

• ChemBase ID: 241884
• Molecular Formular: C16H18BrNO
• Molecular Mass: 320.22422
• Monoisotopic Mass: 319.0571762
• SMILES: c1(c2c(ccc1OCCN1CCCC1)cccc2)Br
• Canonical SMILES: Brc1c(OCCN2CCCC2)ccc2c1cccc2
• InChI: InChI=1S/C16H18BrNO/c17-16-14-6-2-1-5-13(14)7-8-15(16)19-12-11-18-9-3-4-10-18/h1-2,5-8H,3-4,9-12H2
• InChIKey: TZTFNVRQHJPBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-bromonaphthalen-2-yl)oxy]ethyl}pyrrolidine
• IUPAC Traditional name: 1-{2-[(1-bromonaphthalen-2-yl)oxy]ethyl}pyrrolidine
• Synonyms: 1-{2-[(1-bromonaphthalen-2-yl)oxy]ethyl}pyrrolidine

Database IDs

• MDL Number: MFCD03709492
• PubChem SID: 164297794
• PubChem CID: 803374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9000974
• LogD (pH = 7.4): 3.5785184
• Log P: 3.998246
• Molar Refractivity: 82.1543 cm^3
• Polarizability: 33.011566 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.782

Product Information

• Purity: 95%