5-chloro-2-(2-propan-2-ylanilino)benzonitrile

C16H15ClN2 — CID 63512062

IUPAC5-chloro-2-(2-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccccc1Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H15ClN2/c1-11(2)14-5-3-4-6-16(14)19-15-8-7-13(17)9-12(15)10-18/h3-9,11,19H,1-2H3
InChIKeyZKIIUTUPAFFYCJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP5.08
Rot. Bonds3

About 5-chloro-2-(2-propan-2-ylanilino)benzonitrile

5-chloro-2-(2-propan-2-ylanilino)benzonitrile (PubChem CID 63512062) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-2-(2-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2-propan-2-ylanilino)benzonitrile
PubChem CID63512062
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name5-chloro-2-(2-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccccc1Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H15ClN2/c1-11(2)14-5-3-4-6-16(14)19-15-8-7-13(17)9-12(15)10-18/h3-9,11,19H,1-2H3
InChIKeyZKIIUTUPAFFYCJ-UHFFFAOYSA-N
XLogP5.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
N-(4-chlorophenyl)-2-propan-2-ylaniline
CID 82536589
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
2-(2-bromo-4-chloroanilino)benzonitrile
CID 81271318
2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-propan-2-ylanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(2-propan-2-ylanilino)benzonitrile (CID 63512062) is 5-chloro-2-(2-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(2-propan-2-ylanilino)benzonitrile is CC(C)c1ccccc1Nc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(2-propan-2-ylanilino)benzonitrile?
The InChIKey is ZKIIUTUPAFFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11(2)14-5-3-4-6-16(14)19-15-8-7-13(17)9-12(15)10-18/h3-9,11,19H,1-2H3.
What are the key properties of 5-chloro-2-(2-propan-2-ylanilino)benzonitrile?
5-chloro-2-(2-propan-2-ylanilino)benzonitrile has a molecular weight of 270.76 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 63512062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).