5-chloro-2-(4-propan-2-ylanilino)benzonitrile

C16H15ClN2 — CID 63510225

IUPAC5-chloro-2-(4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(Nc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H15ClN2/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11,19H,1-2H3
InChIKeyBRJRPOPZBMTJMM-UHFFFAOYSA-N
MW270.76 g/mol
LogP5.08
Rot. Bonds3

About 5-chloro-2-(4-propan-2-ylanilino)benzonitrile

5-chloro-2-(4-propan-2-ylanilino)benzonitrile (PubChem CID 63510225) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-ylanilino)benzonitrile
PubChem CID63510225
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name5-chloro-2-(4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(Nc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H15ClN2/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11,19H,1-2H3
InChIKeyBRJRPOPZBMTJMM-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-iodoanilino)benzonitrile
CID 63510924
5-chloro-2-(2-propan-2-ylanilino)benzonitrile
CID 63512062
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
2,3-difluoro-4-(4-propan-2-ylanilino)benzonitrile
CID 107933203
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107574674
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propan-2-ylanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(4-propan-2-ylanilino)benzonitrile (CID 63510225) is 5-chloro-2-(4-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(4-propan-2-ylanilino)benzonitrile is CC(C)c1ccc(Nc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 5-chloro-2-(4-propan-2-ylanilino)benzonitrile?
The InChIKey is BRJRPOPZBMTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11,19H,1-2H3.
What are the key properties of 5-chloro-2-(4-propan-2-ylanilino)benzonitrile?
5-chloro-2-(4-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-(4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 63510225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).