2-(4-ethylpiperazin-1-yl)ethan-1-amine trihydrochloride

• ChemBase ID: 30892
• Molecular Formular: C8H22Cl3N3
• Molecular Mass: 266.63938
• Monoisotopic Mass: 265.08793076
• SMILES: N1(CCN(CC1)CCN)CC.Cl.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)CC.Cl.Cl.Cl
• InChI: InChI=1S/C8H19N3.3ClH/c1-2-10-5-7-11(4-3-9)8-6-10;;;/h2-9H2,1H3;3*1H
• InChIKey: OXIGUQJNSMBSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)ethan-1-amine trihydrochloride
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)ethanamine trihydrochloride
• Synonyms: 2-(4-Ethyl-piperazin-1-yl)-ethylamine trihydrochloride

Database IDs

• MDL Number: MFCD11506530
• PubChem SID: 160994199
• PubChem CID: 46736469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.213878
• LogD (pH = 7.4): -3.4326096
• Log P: -0.4028868
• Molar Refractivity: 48.7366 cm^3
• Polarizability: 19.332188 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