N-[1-(2,5-dimethoxyphenyl)but-3-en-1-yl]aniline

• ChemBase ID: 121424
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(C(Nc2ccccc2)CC=C)c(ccc(c1)OC)OC
• Canonical SMILES: C=CCC(c1cc(OC)ccc1OC)Nc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-4-8-17(19-14-9-6-5-7-10-14)16-13-15(20-2)11-12-18(16)21-3/h4-7,9-13,17,19H,1,8H2,2-3H3
• InChIKey: OEHUJZWUSSYFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-dimethoxyphenyl)but-3-en-1-yl]aniline
• IUPAC Traditional name: N-[1-(2,5-dimethoxyphenyl)but-3-en-1-yl]aniline
• Synonyms: N-(1-(2,5-dimethoxyphenyl)but-3-en-1-yl)aniline

Database IDs

• PubChem SID: 162215777
• PubChem CID: 2772054

CALCULATED PROPERTIES

• Acid pKa: 19.819822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.928774
• LogD (pH = 7.4): 3.9347558
• Log P: 3.9348326
• Molar Refractivity: 87.3787 cm^3
• Polarizability: 33.24272 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true