N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 255967
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c12cc(NCc3c(OCC=C)cccc3)ccc1OCCO2
• Canonical SMILES: C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19NO3/c1-2-9-20-16-6-4-3-5-14(16)13-19-15-7-8-17-18(12-15)22-11-10-21-17/h2-8,12,19H,1,9-11,13H2
• InChIKey: DUSCSKDJANSRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: N-[2-(allyloxy)benzyl]-N-2,3-dihydro-1,4-benzodioxin-6-ylamine

Database IDs

• MDL Number: MFCD04481778
• PubChem SID: 164311877
• PubChem CID: 4961674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.221214
• LogD (pH = 7.4): 3.2567358
• Log P: 3.257208
• Molar Refractivity: 87.4477 cm^3
• Polarizability: 33.167183 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%