2-(4-benzylpiperazin-1-yl)-5-bromoaniline

• ChemBase ID: 47906
• Molecular Formular: C17H20BrN3
• Molecular Mass: 346.2648
• Monoisotopic Mass: 345.08405966
• SMILES: N1(c2c(cc(cc2)Br)N)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20BrN3/c18-15-6-7-17(16(19)12-15)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
• InChIKey: MFLHASFLNULCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-5-bromoaniline
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-5-bromoaniline
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-5-bromophenylamine

Database IDs

• MDL Number: MFCD09947954
• PubChem SID: 162052669
• PubChem CID: 11544746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0972127
• LogD (pH = 7.4): 2.865026
• Log P: 3.592709
• Molar Refractivity: 93.4725 cm^3
• Polarizability: 34.875935 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false