5-bromo-2-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 47905
• Molecular Formular: C11H16BrN3
• Molecular Mass: 270.16884
• Monoisotopic Mass: 269.05275953
• SMILES: N1(c2c(cc(cc2)Br)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)Br
• InChI: InChI=1S/C11H16BrN3/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,13H2,1H3
• InChIKey: QRSKVMNMLVQJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(4-methylpiperazin-1-yl)aniline
• Synonyms: 5-Bromo-2-(4-methyl-1-piperazinyl)aniline; 5-bromo-2-(4-methylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD06660761
• PubChem SID: 162052668
• PubChem CID: 4961872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35822368
• LogD (pH = 7.4): 1.3603702
• Log P: 1.868236
• Molar Refractivity: 68.8599 cm^3
• Polarizability: 25.351135 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%