[(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine

• ChemBase ID: 273624
• Molecular Formular: C14H21BrFN3
• Molecular Mass: 330.2390432
• Monoisotopic Mass: 329.09028791
• SMILES: c1(c(ccc(c1)Br)CNCCN1CCN(CC1)C)F
• Canonical SMILES: CN1CCN(CC1)CCNCc1ccc(cc1F)Br
• InChI: InChI=1S/C14H21BrFN3/c1-18-6-8-19(9-7-18)5-4-17-11-12-2-3-13(15)10-14(12)16/h2-3,10,17H,4-9,11H2,1H3
• InChIKey: DZGUYEIVOXGSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine
• IUPAC Traditional name: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine
• Synonyms: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD13235091
• PubChem SID: 164329534
• PubChem CID: 51889410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.129014
• LogD (pH = 7.4): 0.29320738
• Log P: 2.3088133
• Molar Refractivity: 81.2144 cm^3
• Polarizability: 31.311409 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%