[1-(2,4-dimethoxyphenyl)but-3-en-1-yl](furan-2-ylmethyl)amine

• ChemBase ID: 11611
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1ccoc1CNC(c1c(cc(cc1)OC)OC)CC=C
• Canonical SMILES: C=CCC(c1ccc(cc1OC)OC)NCc1ccco1
• InChI: InChI=1S/C17H21NO3/c1-4-6-16(18-12-14-7-5-10-21-14)15-9-8-13(19-2)11-17(15)20-3/h4-5,7-11,16,18H,1,6,12H2,2-3H3
• InChIKey: FHLRGWXVDDMYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,4-dimethoxyphenyl)but-3-en-1-yl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [1-(2,4-dimethoxyphenyl)but-3-en-1-yl](furan-2-ylmethyl)amine
• Synonyms: [1-(2,4-Dimethoxy-phenyl)-but-3-enyl]-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD03701710
• PubChem SID: 160974918
• PubChem CID: 653273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1536644
• LogD (pH = 7.4): 2.7576694
• Log P: 3.08065
• Molar Refractivity: 82.8238 cm^3
• Polarizability: 32.30783 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false