1-[2-(4-bromophenoxy)ethyl]-3-methylpyrrolidine

• ChemBase ID: 235671
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: N1(CC(CC1)C)CCOc1ccc(Br)cc1
• Canonical SMILES: CC1CCN(C1)CCOc1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrNO/c1-11-6-7-15(10-11)8-9-16-13-4-2-12(14)3-5-13/h2-5,11H,6-10H2,1H3
• InChIKey: CXTYTAAAWKRHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]-3-methylpyrrolidine
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]-3-methylpyrrolidine
• Synonyms: 1-[2-(4-bromophenoxy)ethyl]-3-methylpyrrolidine

Database IDs

• MDL Number: MFCD14686450
• PubChem SID: 164291581
• PubChem CID: 61532633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.076314434
• LogD (pH = 7.4): 1.5528567
• Log P: 3.373742
• Molar Refractivity: 70.1757 cm^3
• Polarizability: 27.403254 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.226

Product Information

• Purity: 95%