(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H20N2O3 — CID 10853426

IUPAC(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C\c2ccc(C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3/b15-7-
InChIKeyJRMRAZVHMPIBQF-CHHVJCJISA-N
MW324.38 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 10853426) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID10853426
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C\c2ccc(C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3/b15-7-
InChIKeyJRMRAZVHMPIBQF-CHHVJCJISA-N
XLogP3.67
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 10853426) is (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C\c2ccc(C)c(N)c2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JRMRAZVHMPIBQF-CHHVJCJISA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3/b15-7-.
What are the key properties of (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 324.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10853426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).