2-(prop-2-yn-1-yloxy)aniline

• ChemBase ID: 309452
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#C)COc1c(N)cccc1
• Canonical SMILES: C#CCOc1ccccc1N
• InChI: InChI=1S/C9H9NO/c1-2-7-11-9-6-4-3-5-8(9)10/h1,3-6H,7,10H2
• InChIKey: DRGLRUYXGNMDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)aniline
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)aniline
• Synonyms: 2-(2-propyn-1-yloxy)aniline

Database IDs

• CAS Number: 52536-39-7
• MDL Number: MFCD09030814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1910408
• LogD (pH = 7.4): 1.2144251
• Log P: 1.2147317
• Molar Refractivity: 44.8018 cm^3
• Polarizability: 16.573475 Å^3
• Polar Surface Area: 35.25 Å^2