4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile

C17H18N2O2 — CID 11087246

IUPAC4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile
SMILESCOc1cc(Nc2cc(C)c(C#N)cc2C)cc(OC)c1
InChIInChI=1S/C17H18N2O2/c1-11-6-17(12(2)5-13(11)10-18)19-14-7-15(20-3)9-16(8-14)21-4/h5-9,19H,1-4H3
InChIKeyLEAUHIGBLOFILH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.94
Rot. Bonds4

About 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile

4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile (PubChem CID 11087246) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile
PubChem CID11087246
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile
SMILESCOc1cc(Nc2cc(C)c(C#N)cc2C)cc(OC)c1
InChIInChI=1S/C17H18N2O2/c1-11-6-17(12(2)5-13(11)10-18)19-14-7-15(20-3)9-16(8-14)21-4/h5-9,19H,1-4H3
InChIKeyLEAUHIGBLOFILH-UHFFFAOYSA-N
XLogP3.94
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
2-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
CID 81299578
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994
2-chloro-6-(3,5-dimethoxyanilino)pyridine-4-carbonitrile
CID 83072934
N-(4-cyano-2,5-dimethylphenyl)acetamide
CID 10910295
4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818
2-(3,5-dimethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543373

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile?
The IUPAC name of 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile (CID 11087246) is 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile is COc1cc(Nc2cc(C)c(C#N)cc2C)cc(OC)c1.
What is the InChIKey of 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile?
The InChIKey is LEAUHIGBLOFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-6-17(12(2)5-13(11)10-18)19-14-7-15(20-3)9-16(8-14)21-4/h5-9,19H,1-4H3.
What are the key properties of 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile?
4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile is sourced from PubChem (CID 11087246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).