2-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-amine tetrahydrochloride

• ChemBase ID: 12613
• Molecular Formular: C8H24Cl4N4
• Molecular Mass: 318.11496
• Monoisotopic Mass: 316.07550751
• SMILES: NCCN1CCN(CC1)CCN.Cl.Cl.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)CCN.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C8H20N4.4ClH/c9-1-3-11-5-7-12(4-2-10)8-6-11;;;;/h1-10H2;4*1H
• InChIKey: HITABVDJOBJPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-amine tetrahydrochloride
• IUPAC Traditional name: 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine tetrahydrochloride
• Synonyms: 2-[4-(2-Amino-ethyl)-piperazin-1-yl]-ethylamine tetrahydrochloride

Database IDs

• MDL Number: MFCD11100462
• PubChem SID: 160975920
• PubChem CID: 46735519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -8.3811655
• LogD (pH = 7.4): -5.5094666
• Log P: -1.5566785
• Molar Refractivity: 51.9378 cm^3
• Polarizability: 20.854433 Å^3
• Polar Surface Area: 58.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false