2-[(2-hydroxyethyl)(2-methylpropyl)amino]ethan-1-ol

• ChemBase ID: 234949
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: N(CC(C)C)(CCO)CCO
• Canonical SMILES: OCCN(CC(C)C)CCO
• InChI: InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3
• InChIKey: MVVQNBYRSDXHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(2-methylpropyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(2-methylpropyl)amino]ethanol
• Synonyms: 2-[(2-hydroxyethyl)(2-methylpropyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD00129000
• PubChem SID: 164290859
• PubChem CID: 96696

CALCULATED PROPERTIES

• Acid pKa: 15.291796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3248098
• LogD (pH = 7.4): -2.021697
• Log P: 0.054268617
• Molar Refractivity: 46.3169 cm^3
• Polarizability: 18.2304 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%