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

• ChemBase ID: 11213
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: N1(c2c(cc(cc2)N)Cl)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
• InChIKey: LOCKPKWGFIBYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16154-72-6
• MDL Number: MFCD01951505
• PubChem SID: 160974520
• PubChem CID: 820343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.062128644
• LogD (pH = 7.4): 1.5447863
• Log P: 1.7035279
• Molar Refractivity: 66.0419 cm^3
• Polarizability: 24.479053 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%