2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethan-1-amine

• ChemBase ID: 118318
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: N1(C(c2cscc2)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1cscc1)N1CCN(CC1)C
• InChI: InChI=1S/C11H19N3S/c1-13-3-5-14(6-4-13)11(8-12)10-2-7-15-9-10/h2,7,9,11H,3-6,8,12H2,1H3
• InChIKey: WZXAOQYQMPUAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethanamine
• Synonyms: [2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]amine

Database IDs

• MDL Number: MFCD09730577
• PubChem SID: 162098588
• PubChem CID: 16783854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3334208
• LogD (pH = 7.4): -1.2239401
• Log P: 0.8049874
• Molar Refractivity: 65.3766 cm^3
• Polarizability: 25.716045 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.754

Product Information

• Purity: 95+%