3-[ethyl(methyl)amino]propan-1-ol

• ChemBase ID: 33384
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: N(CCCO)(CC)C
• Canonical SMILES: OCCCN(CC)C
• InChI: InChI=1S/C6H15NO/c1-3-7(2)5-4-6-8/h8H,3-6H2,1-2H3
• InChIKey: TZVYDYIDLQCRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[ethyl(methyl)amino]propan-1-ol
• Synonyms: 3-[Ethyl(methyl)amino]propan-1-ol; 3-[ethyl(methyl)amino]-1-propanol

Database IDs

• CAS Number: 49642-03-7
• MDL Number: MFCD09864513
• PubChem SID: 160996691
• PubChem CID: 14440969

CALCULATED PROPERTIES

• Acid pKa: 15.933391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.447345
• LogD (pH = 7.4): -2.1039057
• Log P: -0.083164856
• Molar Refractivity: 35.8944 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false