2-[1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 307549
• Molecular Formular: C10H22N2O
• Molecular Mass: 186.29448
• Monoisotopic Mass: 186.17321333
• SMILES: N1(CC(C)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1CC(C)C
• InChI: InChI=1S/C10H22N2O/c1-9(2)8-12-5-4-11-7-10(12)3-6-13/h9-11,13H,3-8H2,1-2H3
• InChIKey: NNAAOOJKIVHSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-methylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-(1-isobutylpiperazin-2-yl)ethanol

Database IDs

• CAS Number: 1049750-12-0
• MDL Number: MFCD08691609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0807335
• LogD (pH = 7.4): -2.0833354
• Log P: 0.32816908
• Molar Refractivity: 55.3156 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 35.5 Å^2