1-amino-3-(propan-2-yloxy)propan-2-ol

• ChemBase ID: 30472
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: O(CC(O)CN)C(C)C
• Canonical SMILES: NCC(COC(C)C)O
• InChI: InChI=1S/C6H15NO2/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: JYUZUSPLWIAHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(propan-2-yloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-isopropoxypropan-2-ol
• Synonyms: 1-amino-3-isopropoxypropan-2-ol; 1-Amino-3-isopropoxy-propan-2-ol

Database IDs

• CAS Number: 3141-83-1
• MDL Number: MFCD00527891
• PubChem SID: 160993779
• PubChem CID: 662350

CALCULATED PROPERTIES

• Acid pKa: 14.114494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5199907
• LogD (pH = 7.4): -2.6030686
• Log P: -0.52938634
• Molar Refractivity: 36.0922 cm^3
• Polarizability: 14.625383 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false