N-[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]aniline

• ChemBase ID: 121501
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(c(c(OC)ccc1)OC)C(Nc1ccccc1)CC=C
• Canonical SMILES: C=CCC(c1cccc(c1OC)OC)Nc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3
• InChIKey: DTRMJXFQFKQCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]aniline
• IUPAC Traditional name: N-[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]aniline
• Synonyms: N-(1-(2,3-dimethoxyphenyl)but-3-en-1-yl)aniline

Database IDs

• PubChem SID: 162215854
• PubChem CID: 2772097

CALCULATED PROPERTIES

• Acid pKa: 19.81945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9287763
• LogD (pH = 7.4): 3.9347558
• Log P: 3.9348326
• Molar Refractivity: 87.3787 cm^3
• Polarizability: 33.24525 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true