4-(2-amino-4,5-dimethoxyanilino)benzonitrile

C15H15N3O2 — CID 83001038

IUPAC4-(2-amino-4,5-dimethoxyanilino)benzonitrile
SMILESCOc1cc(N)c(Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C15H15N3O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-11-5-3-10(9-16)4-6-11/h3-8,18H,17H2,1-2H3
InChIKeyZMVKTESLVHBZAJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.90
Rot. Bonds4

About 4-(2-amino-4,5-dimethoxyanilino)benzonitrile

4-(2-amino-4,5-dimethoxyanilino)benzonitrile (PubChem CID 83001038) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2-amino-4,5-dimethoxyanilino)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5-dimethoxyanilino)benzonitrile
PubChem CID83001038
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-(2-amino-4,5-dimethoxyanilino)benzonitrile
SMILESCOc1cc(N)c(Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C15H15N3O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-11-5-3-10(9-16)4-6-11/h3-8,18H,17H2,1-2H3
InChIKeyZMVKTESLVHBZAJ-UHFFFAOYSA-N
XLogP2.90
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4,5-dimethoxyanilino)benzonitrile 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

4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107571437

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dimethoxyanilino)benzonitrile?
The IUPAC name of 4-(2-amino-4,5-dimethoxyanilino)benzonitrile (CID 83001038) is 4-(2-amino-4,5-dimethoxyanilino)benzonitrile.
What is the SMILES notation for 4-(2-amino-4,5-dimethoxyanilino)benzonitrile?
The canonical SMILES for 4-(2-amino-4,5-dimethoxyanilino)benzonitrile is COc1cc(N)c(Nc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-(2-amino-4,5-dimethoxyanilino)benzonitrile?
The InChIKey is ZMVKTESLVHBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-11-5-3-10(9-16)4-6-11/h3-8,18H,17H2,1-2H3.
What are the key properties of 4-(2-amino-4,5-dimethoxyanilino)benzonitrile?
4-(2-amino-4,5-dimethoxyanilino)benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dimethoxyanilino)benzonitrile is sourced from PubChem (CID 83001038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).