4-[ethyl(propyl)amino]but-2-yn-1-ol

• ChemBase ID: 168724
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: OCC#CCN(CC)CCC
• Canonical SMILES: CCCN(CC#CCO)CC
• InChI: InChI=1S/C9H17NO/c1-3-7-10(4-2)8-5-6-9-11/h11H,3-4,7-9H2,1-2H3
• InChIKey: HVWXQVWZOOYZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[ethyl(propyl)amino]but-2-yn-1-ol
• IUPAC Traditional name: 4-[ethyl(propyl)amino]but-2-yn-1-ol
• Synonyms: N-Ethyl-N-propyl-4-amino-2-butyn-1-ol

Database IDs

• PubChem SID: 162262856
• PubChem CID: 53435028

CALCULATED PROPERTIES

• Acid pKa: 14.289573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8168237
• LogD (pH = 7.4): -0.11212086
• Log P: 1.2100497
• Molar Refractivity: 48.865 cm^3
• Polarizability: 18.358032 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil