N-[1-(3,4-dimethoxyphenyl)but-3-en-1-yl]aniline

• ChemBase ID: 121425
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(cc(c(cc1)OC)OC)C(Nc1ccccc1)CC=C
• Canonical SMILES: C=CCC(c1ccc(c(c1)OC)OC)Nc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-4-8-16(19-15-9-6-5-7-10-15)14-11-12-17(20-2)18(13-14)21-3/h4-7,9-13,16,19H,1,8H2,2-3H3
• InChIKey: XQAOERIZYMRWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethoxyphenyl)but-3-en-1-yl]aniline
• IUPAC Traditional name: N-[1-(3,4-dimethoxyphenyl)but-3-en-1-yl]aniline
• Synonyms: N-(1-(3,4-dimethoxyphenyl)but-3-en-1-yl)aniline

Database IDs

• PubChem SID: 162215778
• PubChem CID: 2772055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.927344
• LogD (pH = 7.4): 3.9347374
• Log P: 3.9348326
• Molar Refractivity: 87.3787 cm^3
• Polarizability: 33.244987 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true