4-[2-(2,5-dimethoxyphenyl)ethenyl]aniline

• ChemBase ID: 136970
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: COc1ccc(c(c1)/C=C/c1ccc(cc1)N)OC
• Canonical SMILES: COc1ccc(c(c1)/C=C/c1ccc(cc1)N)OC
• InChI: InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3
• InChIKey: OZGXSMOLBWHIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,5-dimethoxyphenyl)ethenyl]aniline
• IUPAC Traditional name: 4-[2-(2,5-dimethoxyphenyl)ethenyl]aniline
• Synonyms: DMBAS; 2′,5′-Dimethoxy-4-stilbenamine; 2′,5′-二甲氧基-4-氨基二苯乙烯

Database IDs

• CAS Number: 32180-65-7
• MDL Number: MFCD00007915
• PubChem SID: 162231237
• PubChem CID: 5377410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.156123
• LogD (pH = 7.4): 3.168656
• Log P: 3.1688185
• Molar Refractivity: 79.1396 cm^3
• Polarizability: 29.704645 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H17NO2