3-(diethylamino)-2,2-dimethylpropan-1-ol

• ChemBase ID: 797545
• Molecular Formular: C9H21NO
• Molecular Mass: 159.26914
• Monoisotopic Mass: 159.1623143
• SMILES: C(C(CN(CC)CC)(C)C)O
• Canonical SMILES: CCN(CC(CO)(C)C)CC
• InChI: InChI=1S/C9H21NO/c1-5-10(6-2)7-9(3,4)8-11/h11H,5-8H2,1-4H3
• InChIKey: YOWSYKCRNIREGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-(diethylamino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-(DIETHYLAMINO)-2,2-DIMETHYLPROPAN-1-OL

Database IDs

• CAS Number: 39067-45-3

CALCULATED PROPERTIES

• Acid pKa: 15.088296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.186465
• LogD (pH = 7.4): -1.0872912
• Log P: 1.2453183
• Molar Refractivity: 49.4023 cm^3
• Polarizability: 19.46025 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%