2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C18H21NO3 — CID 19688317

IUPAC2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCOc1cc(/C=C/c2ccc(C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7+
InChIKeyOLJMYPWQKWSRDO-BQYQJAHWSA-N
MW299.37 g/mol
LogP3.77
Rot. Bonds5

About 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 19688317) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
PubChem CID19688317
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCOc1cc(/C=C/c2ccc(C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7+
InChIKeyOLJMYPWQKWSRDO-BQYQJAHWSA-N
XLogP3.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine
CID 22349249
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
CID 141245082
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
2-methoxy-5-methyl-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 142237968
1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrosophenyl)ethenyl]benzene
CID 88896043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The IUPAC name of 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 19688317) is 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.
What is the SMILES notation for 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The canonical SMILES for 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is COc1cc(/C=C/c2ccc(C)c(N)c2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The InChIKey is OLJMYPWQKWSRDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7+.
What are the key properties of 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 299.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 19688317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).