3-chloro-4-(N,2,4-trimethylanilino)benzonitrile

C16H15ClN2 — CID 63511821

IUPAC3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C16H15ClN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-13(10-18)9-14(16)17/h4-9H,1-3H3
InChIKeyOCGSFEHKYGIBGQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.60
Rot. Bonds2

About 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile

3-chloro-4-(N,2,4-trimethylanilino)benzonitrile (PubChem CID 63511821) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
PubChem CID63511821
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C16H15ClN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-13(10-18)9-14(16)17/h4-9H,1-3H3
InChIKeyOCGSFEHKYGIBGQ-UHFFFAOYSA-N
XLogP4.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(N,2,4-trimethylanilino)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-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
CID 114890621
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
CID 69464154
1-N-(2,4-dimethylphenyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62003179
3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
CID 115127414
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129
(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
CID 18225853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile?
The IUPAC name of 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile (CID 63511821) is 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile?
The canonical SMILES for 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile is Cc1ccc(N(C)c2ccc(C#N)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile?
The InChIKey is OCGSFEHKYGIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-13(10-18)9-14(16)17/h4-9H,1-3H3.
What are the key properties of 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile?
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile has a molecular weight of 270.76 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(N,2,4-trimethylanilino)benzonitrile is sourced from PubChem (CID 63511821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).