4-amino-2-methylbutan-2-ol

• ChemBase ID: 71917
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: C(CCN)(O)(C)C
• Canonical SMILES: NCCC(O)(C)C
• InChI: InChI=1S/C5H13NO/c1-5(2,7)3-4-6/h7H,3-4,6H2,1-2H3
• InChIKey: PUSZHIWAFZLOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylbutan-2-ol
• IUPAC Traditional name: 4-amino-2-methylbutan-2-ol
• Synonyms: 4-Amino-2-methylbutan-2-ol; 4-amino-2-methyl-2-butanol

Database IDs

• CAS Number: 26734-08-7
• MDL Number: MFCD00129174
• PubChem SID: 162037235
• PubChem CID: 15649173

CALCULATED PROPERTIES

• Acid pKa: 15.356025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5697756
• LogD (pH = 7.4): -2.8863838
• Log P: -0.55844945
• Molar Refractivity: 30.1335 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT