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

• ChemBase ID: 19345
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: N1(C(c2sccc2)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1cccs1)N1CCN(CC1)C
• InChI: InChI=1S/C11H19N3S/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
• InChIKey: QHKYTFGXTUYNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-(4-Methyl-piperazin-1-yl)-2-thiophen-2-yl-ethylamine; 2-(4-methylpiperazin-1-yl)-2-thien-2-ylethanamine

Database IDs

• MDL Number: MFCD06655134
• PubChem SID: 160982652
• PubChem CID: 3261684

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

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.328

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%