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

• ChemBase ID: 122355
• Molecular Formular: C11H21Cl2N3S
• Molecular Mass: 298.27554
• Monoisotopic Mass: 297.08332405
• SMILES: N1(C(c2sccc2)CN)CCN(CC1)C.Cl.Cl
• Canonical SMILES: NCC(c1cccs1)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C11H19N3S.2ClH/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11;;/h2-3,8,10H,4-7,9,12H2,1H3;2*1H
• InChIKey: JHCWHSJVUGKUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)-2-(thiophen-2-yl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162216708
• PubChem CID: 24209916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9198027
• LogD (pH = 7.4): -0.8549822
• Log P: 0.9374268
• Molar Refractivity: 65.1607 cm^3
• Polarizability: 25.719114 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl