3-(dimethylamino)-2-methylpropan-1-ol

• ChemBase ID: 33370
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: N(CC(CO)C)(C)C
• Canonical SMILES: OCC(CN(C)C)C
• InChI: InChI=1S/C6H15NO/c1-6(5-8)4-7(2)3/h6,8H,4-5H2,1-3H3
• InChIKey: FZASHPCRPMSFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methylpropan-1-ol
• IUPAC Traditional name: 3-(dimethylamino)-2-methylpropan-1-ol
• Synonyms: 3-(Dimethylamino)-2-methylpropan-1-ol; 3-(dimethylamino)-2-methyl-1-propanol

Database IDs

• CAS Number: 33622-41-2
• MDL Number: MFCD09834382
• PubChem SID: 160996677
• PubChem CID: 118095

CALCULATED PROPERTIES

• Acid pKa: 15.440329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.315058
• LogD (pH = 7.4): -1.9477985
• Log P: 0.03935075
• Molar Refractivity: 35.5622 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false