[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2-hydroxy-3-phenoxypropyl)amine

• ChemBase ID: 182625
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: O1C(COc2c1cccc2)C(NCC(COc1ccccc1)O)C
• Canonical SMILES: OC(CNC(C1COc2c(O1)cccc2)C)COc1ccccc1
• InChI: InChI=1S/C19H23NO4/c1-14(19-13-23-17-9-5-6-10-18(17)24-19)20-11-15(21)12-22-16-7-3-2-4-8-16/h2-10,14-15,19-21H,11-13H2,1H3
• InChIKey: CZLWUFZQTCVKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2-hydroxy-3-phenoxypropyl)amine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2-hydroxy-3-phenoxypropyl)amine

Database IDs

• PubChem SID: 164238535
• PubChem CID: 3119444

CALCULATED PROPERTIES

• Acid pKa: 14.087428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27441314
• LogD (pH = 7.4): 1.3534768
• Log P: 2.6120317
• Molar Refractivity: 90.3435 cm^3
• Polarizability: 36.260696 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds