2-(4-{2-[(2-aminoethyl)amino]ethyl}piperazin-1-yl)ethan-1-amine

• ChemBase ID: 290173
• Molecular Formular: C10H25N5
• Molecular Mass: 215.339
• Monoisotopic Mass: 215.21099583
• SMILES: NCCNCCN1CCN(CCN)CC1
• Canonical SMILES: NCCNCCN1CCN(CC1)CCN
• InChI: InChI=1S/C10H25N5/c11-1-3-13-4-6-15-9-7-14(5-2-12)8-10-15/h13H,1-12H2
• InChIKey: CXNQJNPKMZRHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2-aminoethyl)amino]ethyl}piperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{2-[(2-aminoethyl)amino]ethyl}piperazin-1-yl)ethanamine
• Synonyms: N1-(2-(4-(2-aminoethyl)piperazin-1-yl)ethyl)ethane-1,2-diamine

Database IDs

• CAS Number: 31295-54-2
• PubChem SID: 180675704
• PubChem CID: 161703

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -10.386674
• LogD (pH = 7.4): -6.522574
• Log P: -1.921082
• Molar Refractivity: 64.6622 cm^3
• Polarizability: 26.06804 Å^3
• Polar Surface Area: 70.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%