N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 240765
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c12cc(NCc3c(OCC=C)cccc3)ccc1OCO2
• Canonical SMILES: C=CCOc1ccccc1CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17NO3/c1-2-9-19-15-6-4-3-5-13(15)11-18-14-7-8-16-17(10-14)21-12-20-16/h2-8,10,18H,1,9,11-12H2
• InChIKey: NNCCMYWFHRZVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2H-1,3-benzodioxol-5-amine
• Synonyms: N-[2-(allyloxy)benzyl]-N-1,3-benzodioxol-5-ylamine

Database IDs

• MDL Number: MFCD04573011
• PubChem SID: 164296675
• PubChem CID: 2543185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3407905
• LogD (pH = 7.4): 3.3669648
• Log P: 3.367309
• Molar Refractivity: 82.2572 cm^3
• Polarizability: 31.321726 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%