2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 19278
• Molecular Formular: C13H22Cl3N3
• Molecular Mass: 326.69288
• Monoisotopic Mass: 325.08793076
• SMILES: N1(C(c2ccc(cc2)Cl)CN)CCN(CC1)C.Cl.Cl
• Canonical SMILES: NCC(c1ccc(cc1)Cl)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C13H20ClN3.2ClH/c1-16-6-8-17(9-7-16)13(10-15)11-2-4-12(14)5-3-11;;/h2-5,13H,6-10,15H2,1H3;2*1H
• InChIKey: KWZDTMGUUAUODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine dihydrochloride; 2-(4-Chloro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethylamine dihydrochloride

Database IDs

• MDL Number: MFCD08741482
• PubChem SID: 160982585
• PubChem CID: 24209917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6487885
• LogD (pH = 7.4): -0.5429078
• Log P: 1.6285901
• Molar Refractivity: 73.0756 cm^3
• Polarizability: 28.931402 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

Product Information

• Salt Data: 2 HCl