1-[2-(4-bromophenoxy)ethyl]-4-methylpiperazine

• ChemBase ID: 273462
• Molecular Formular: C13H19BrN2O
• Molecular Mass: 299.20676
• Monoisotopic Mass: 298.06807524
• SMILES: N1(CCN(CC1)C)CCOc1ccc(Br)cc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccc(cc1)Br
• InChI: InChI=1S/C13H19BrN2O/c1-15-6-8-16(9-7-15)10-11-17-13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
• InChIKey: JFXUBFSHPMDJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08276031
• PubChem SID: 164329372
• PubChem CID: 14468381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21777272
• LogD (pH = 7.4): 1.5565333
• Log P: 2.4500914
• Molar Refractivity: 74.2132 cm^3
• Polarizability: 28.93263 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%