5-chloro-2-(N,4-dimethylanilino)benzonitrile

C15H13ClN2 — CID 63511822

IUPAC5-chloro-2-(N,4-dimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C15H13ClN2/c1-11-3-6-14(7-4-11)18(2)15-8-5-13(16)9-12(15)10-17/h3-9H,1-2H3
InChIKeyNUBDOIAQFGFUJM-UHFFFAOYSA-N
MW256.74 g/mol
LogP4.29
Rot. Bonds2

About 5-chloro-2-(N,4-dimethylanilino)benzonitrile

5-chloro-2-(N,4-dimethylanilino)benzonitrile (PubChem CID 63511822) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 5-chloro-2-(N,4-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(N,4-dimethylanilino)benzonitrile
PubChem CID63511822
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name5-chloro-2-(N,4-dimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C15H13ClN2/c1-11-3-6-14(7-4-11)18(2)15-8-5-13(16)9-12(15)10-17/h3-9H,1-2H3
InChIKeyNUBDOIAQFGFUJM-UHFFFAOYSA-N
XLogP4.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-(N,4-dimethylanilino)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

5-chloro-2-(N-ethyl-4-methylanilino)benzonitrile
CID 63512322
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 63511664
4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
CID 63093755
N-(4-chlorophenyl)-N-methyl-4-(4-methylphenyl)aniline
CID 23597856
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
CID 104698419
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 114846631
4-(4-chloro-2-formyl-N-methylanilino)benzonitrile
CID 114844270
5-chloro-2-(N-ethylanilino)benzonitrile
CID 63509917
5-amino-2-(N-methylanilino)benzonitrile
CID 61285979

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(N,4-dimethylanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(N,4-dimethylanilino)benzonitrile (CID 63511822) is 5-chloro-2-(N,4-dimethylanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(N,4-dimethylanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(N,4-dimethylanilino)benzonitrile is Cc1ccc(N(C)c2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 5-chloro-2-(N,4-dimethylanilino)benzonitrile?
The InChIKey is NUBDOIAQFGFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c1-11-3-6-14(7-4-11)18(2)15-8-5-13(16)9-12(15)10-17/h3-9H,1-2H3.
What are the key properties of 5-chloro-2-(N,4-dimethylanilino)benzonitrile?
5-chloro-2-(N,4-dimethylanilino)benzonitrile has a molecular weight of 256.74 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(N,4-dimethylanilino)benzonitrile is sourced from PubChem (CID 63511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).