2-[methyl(prop-2-yn-1-yl)amino]ethan-1-ol

• ChemBase ID: 270946
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(#C)CN(CCO)C
• Canonical SMILES: OCCN(CC#C)C
• InChI: InChI=1S/C6H11NO/c1-3-4-7(2)5-6-8/h1,8H,4-6H2,2H3
• InChIKey: FKPAVGPHHCZBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(prop-2-yn-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(prop-2-yn-1-yl)amino]ethanol
• Synonyms: 2-[methyl(prop-2-yn-1-yl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD14631477
• PubChem SID: 164326856
• PubChem CID: 287929

CALCULATED PROPERTIES

• Acid pKa: 15.592108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8483775
• LogD (pH = 7.4): -1.075565
• Log P: -0.2718495
• Molar Refractivity: 33.8606 cm^3
• Polarizability: 12.828271 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.203

Product Information

• Purity: 95%