2-{[4-(dimethylamino)but-2-yn-1-yl]oxy}ethan-1-ol

• ChemBase ID: 83349
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N(CC#CCOCCO)(C)C
• Canonical SMILES: OCCOCC#CCN(C)C
• InChI: InChI=1S/C8H15NO2/c1-9(2)5-3-4-7-11-8-6-10/h10H,5-8H2,1-2H3
• InChIKey: CZZCFXBOJBAOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dimethylamino)but-2-yn-1-yl]oxy}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(dimethylamino)but-2-yn-1-yl]oxy}ethanol
• Synonyms: 2-{[4-(dimethylamino)but-2-ynyl]oxy}ethan-1-ol

Database IDs

• MDL Number: MFCD00662874
• PubChem SID: 162070467
• PubChem CID: 2780143

CALCULATED PROPERTIES

• Acid pKa: 15.1188755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7389863
• LogD (pH = 7.4): -0.9651397
• Log P: -0.07306406
• Molar Refractivity: 45.8873 cm^3
• Polarizability: 17.208614 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true