N-[1-(furan-2-yl)but-3-en-1-yl]-3,4-dimethoxyaniline

• ChemBase ID: 13168
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1c(c(cc(c1)NC(CC=C)c1ccco1)OC)OC
• Canonical SMILES: C=CCC(c1ccco1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H19NO3/c1-4-6-13(14-7-5-10-20-14)17-12-8-9-15(18-2)16(11-12)19-3/h4-5,7-11,13,17H,1,6H2,2-3H3
• InChIKey: JTPDSUTZEODGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035005
• PubChem SID: 160976475
• PubChem CID: 3150636

CALCULATED PROPERTIES

• Acid pKa: 18.729776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9895306
• LogD (pH = 7.4): 2.995009
• Log P: 2.9950793
• Molar Refractivity: 79.7696 cm^3
• Polarizability: 30.08217 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false