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

• ChemBase ID: 262362
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1c(N)cccc1OCC=C
• Canonical SMILES: C=CCOc1cccc(c1)N
• InChI: InChI=1S/C9H11NO/c1-2-6-11-9-5-3-4-8(10)7-9/h2-5,7H,1,6,10H2
• InChIKey: HQZRFXBFXJEYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)aniline
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)aniline
• Synonyms: 3-(prop-2-en-1-yloxy)aniline; 3-(allyloxy)aniline

Database IDs

• CAS Number: 74900-81-5
• MDL Number: MFCD01902259
• PubChem SID: 164318272
• PubChem CID: 459251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7038397
• LogD (pH = 7.4): 1.7177185
• Log P: 1.7178984
• Molar Refractivity: 46.3843 cm^3
• Polarizability: 17.437782 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%