2-[(2-hydroxyethyl)amino]-2-methylpropan-1-ol

• ChemBase ID: 81795
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: N(C(CO)(C)C)CCO
• Canonical SMILES: OCCNC(CO)(C)C
• InChI: InChI=1S/C6H15NO2/c1-6(2,5-9)7-3-4-8/h7-9H,3-5H2,1-2H3
• InChIKey: GRLBHPWORYJVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115047
• PubChem SID: 162068914
• PubChem CID: 2777768

CALCULATED PROPERTIES

• Acid pKa: 14.73167
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.0397506
• LogD (pH = 7.4): -2.8995743
• Log P: -0.8759308
• Molar Refractivity: 36.335 cm^3
• Polarizability: 14.554339 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true