4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile

C21H17N3 — CID 163687396

IUPAC4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
SMILES[H]/N=C(\c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1NC
InChIInChI=1S/C21H17N3/c1-24-20-5-3-2-4-19(20)21(23)18-12-10-17(11-13-18)16-8-6-15(14-22)7-9-16/h2-13,23-24H,1H3/b23-21+
InChIKeyJQAIXEZQUOOZTJ-XTQSDGFTSA-N
MW311.39 g/mol
LogP4.68
Rot. Bonds4

About 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile

4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile (PubChem CID 163687396) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
PubChem CID163687396
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
SMILES[H]/N=C(\c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1NC
InChIInChI=1S/C21H17N3/c1-24-20-5-3-2-4-19(20)21(23)18-12-10-17(11-13-18)16-8-6-15(14-22)7-9-16/h2-13,23-24H,1H3/b23-21+
InChIKeyJQAIXEZQUOOZTJ-XTQSDGFTSA-N
XLogP4.68
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]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

3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
CID 118682362
2-(dibenzothiophene-3-carboximidoyl)-N-methylaniline
CID 166722843
N-methyl-2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 144645655
2-(methylamino)benzenecarboximidoyl fluoride
CID 138666173
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
(4-methylphenyl)-[2-(4-phenylphenyl)phenyl]methanimine
CID 135008766
4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile
CID 121291550
2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
CID 135245262
1-[4-[2-(methylamino)-4-pyridin-3-ylbenzenecarboximidoyl]phenyl]ethenol
CID 144572461
4-cyano-2-(methylamino)benzenecarboximidoyl iodide
CID 126606072
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(4-fluorobenzenecarboximidoyl)-3-(hydroxymethyl)benzonitrile
CID 142939310

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile (CID 163687396) is 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile is [H]/N=C(\c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1NC.
What is the InChIKey of 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile?
The InChIKey is JQAIXEZQUOOZTJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H17N3/c1-24-20-5-3-2-4-19(20)21(23)18-12-10-17(11-13-18)16-8-6-15(14-22)7-9-16/h2-13,23-24H,1H3/b23-21+.
What are the key properties of 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile?
4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile is sourced from PubChem (CID 163687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).