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

• ChemBase ID: 307311
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)CCN)C(C)C
• Canonical SMILES: NCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H21N3/c1-9(2)12-7-5-11(4-3-10)6-8-12/h9H,3-8,10H2,1-2H3
• InChIKey: AIGDWIXUUOVPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-isopropylpiperazin-1-yl)ethanamine

Database IDs

• CAS Number: 4489-53-6
• MDL Number: MFCD06742593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0032525
• LogD (pH = 7.4): -3.279806
• Log P: 0.013688215
• Molar Refractivity: 53.1554 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2