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

• ChemBase ID: 117870
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#C)COc1cc(N)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)N
• InChI: InChI=1S/C9H9NO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6,10H2
• InChIKey: VRRJGXBLWHBYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)aniline
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)aniline
• Synonyms: 3-(prop-2-yn-1-yloxy)aniline; [3-(prop-2-yn-1-yloxy)phenyl]amine

Database IDs

• MDL Number: MFCD12779238
• PubChem SID: 162098454
• PubChem CID: 19047147

CALCULATED PROPERTIES

• Log P: 1.2147317
• Molar Refractivity: 44.8018 cm^3
• Polarizability: 16.572495 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2044728
• LogD (pH = 7.4): 1.2146009

PROPERTIES

Physical Property

• Partition Coefficient: 1.533
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%; 95+%