1-amino-3-methoxy-2-methylpropan-2-ol

• ChemBase ID: 118444
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: C(O)(CN)(COC)C
• Canonical SMILES: CC(CN)(COC)O
• InChI: InChI=1S/C5H13NO2/c1-5(7,3-6)4-8-2/h7H,3-4,6H2,1-2H3
• InChIKey: XADTUXGTPMQVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methoxy-2-methylpropan-2-ol
• IUPAC Traditional name: 1-amino-3-methoxy-2-methylpropan-2-ol
• Synonyms: 1-amino-3-methoxy-2-methylpropan-2-ol

Database IDs

• MDL Number: MFCD16788493
• PubChem SID: 162102970
• PubChem CID: 54592891

CALCULATED PROPERTIES

• Acid pKa: 13.936533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.017864
• LogD (pH = 7.4): -3.1464927
• Log P: -1.0221926
• Molar Refractivity: 31.563 cm^3
• Polarizability: 12.789923 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.874
• Hydrophobicity(logP): -0.959

Product Information

• Purity: 95%; 95+%