[2-(piperazin-1-yl)ethyl]bis(propan-2-yl)amine

• ChemBase ID: 30521
• Molecular Formular: C12H27N3
• Molecular Mass: 213.36288
• Monoisotopic Mass: 213.22049788
• SMILES: N(CCN1CCNCC1)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CCN1CCNCC1)C
• InChI: InChI=1S/C12H27N3/c1-11(2)15(12(3)4)10-9-14-7-5-13-6-8-14/h11-13H,5-10H2,1-4H3
• InChIKey: IDWCYRNCJHGJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)ethyl]bis(propan-2-yl)amine
• IUPAC Traditional name: diisopropyl[2-(piperazin-1-yl)ethyl]amine
• Synonyms: N,N-Bis(prop-2-yl)-2-(piperazin-1-yl)ethylamine; N-[2-(Piperazin-1-yl)ethyl]-N-(prop-2-yl)propan-2-amine; N-[2-(Piperazin-1-yl)ethyl]-N-(prop-2-yl)propylamine; 1-{2-[Bis(isopropyl)amino]ethyl}piperazine 97%; Diisopropyl-(2-piperazin-1-yl-ethyl)-amine

Database IDs

• CAS Number: 59955-93-0
• MDL Number: MFCD01320902
• PubChem SID: 160993828
• PubChem CID: 2736173

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.368323
• LogD (pH = 7.4): -3.3310394
• Log P: 1.2196516
• Molar Refractivity: 67.0974 cm^3
• Polarizability: 26.71709 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Boiling Point: 64-66°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false