methyl(2-{[6-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}ethyl)amine

• ChemBase ID: 182125
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c12c(c(ccc1OCCO2)CC=C)OCCNC
• Canonical SMILES: CNCCOc1c(CC=C)ccc2c1OCCO2
• InChI: InChI=1S/C14H19NO3/c1-3-4-11-5-6-12-14(18-10-9-16-12)13(11)17-8-7-15-2/h3,5-6,15H,1,4,7-10H2,2H3
• InChIKey: GXPKMMWMYSZDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-{[6-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}ethyl)amine
• IUPAC Traditional name: methyl(2-{[6-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}ethyl)amine

Database IDs

• PubChem SID: 164238035
• PubChem CID: 25149

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1024185
• LogD (pH = 7.4): 0.030839194
• Log P: 2.0628743
• Molar Refractivity: 70.4903 cm^3
• Polarizability: 27.643343 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds