2,4-bis(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 14583
• Molecular Formular: C16H27N5
• Molecular Mass: 289.41908
• Monoisotopic Mass: 289.22664589
• SMILES: c1(N2CCN(CC2)C)cc(N2CCN(CC2)C)ccc1N
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)N1CCN(CC1)C)N
• InChI: InChI=1S/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3
• InChIKey: KAJCFZUIUCDMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2,4-bis(4-methylpiperazin-1-yl)aniline
• Synonyms: 2,4-Bis-(4-methyl-piperazin-1-yl)-phenylamine

Database IDs

• MDL Number: MFCD05239277
• PubChem SID: 160977890
• PubChem CID: 645450

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8395743
• LogD (pH = 7.4): -0.27577177
• Log P: 1.0546467
• Molar Refractivity: 91.7158 cm^3
• Polarizability: 33.76616 Å^3
• Polar Surface Area: 38.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false