3-chloro-2-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 16714
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1(N2CCN(CC2)C)c(cccc1Cl)N
• Canonical SMILES: CN1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C11H16ClN3/c1-14-5-7-15(8-6-14)11-9(12)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3
• InChIKey: VNTFENAMCOIFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(4-methylpiperazin-1-yl)aniline
• Synonyms: 3-Chloro-2-(4-methyl-piperazin-1-yl)-phenylamine; 3-chloro-2-(4-methylpiperazin-1-yl)aniline

Database IDs

• CAS Number: 189761-97-5
• MDL Number: MFCD06589787
• PubChem SID: 160980021
• PubChem CID: 3152081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26048145
• LogD (pH = 7.4): 1.5768589
• Log P: 1.7035279
• Molar Refractivity: 66.0419 cm^3
• Polarizability: 24.480244 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false