4-(4-chloroanilino)-2,2-dimethylbutanenitrile

C12H15ClN2 — CID 65249314

IUPAC4-(4-chloroanilino)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6,15H,7-8H2,1-2H3
InChIKeyFEAKAPLIZFQBEW-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.69
Rot. Bonds4

About 4-(4-chloroanilino)-2,2-dimethylbutanenitrile

4-(4-chloroanilino)-2,2-dimethylbutanenitrile (PubChem CID 65249314) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)-2,2-dimethylbutanenitrile
PubChem CID65249314
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name4-(4-chloroanilino)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6,15H,7-8H2,1-2H3
InChIKeyFEAKAPLIZFQBEW-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
CID 65248476
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
CID 65249328
4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
CID 65247297
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-chloroanilino)-2,2-dimethylbutanenitrile (CID 65249314) is 4-(4-chloroanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-chloroanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-chloroanilino)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-2,2-dimethylbutanenitrile?
The InChIKey is FEAKAPLIZFQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6,15H,7-8H2,1-2H3.
What are the key properties of 4-(4-chloroanilino)-2,2-dimethylbutanenitrile?
4-(4-chloroanilino)-2,2-dimethylbutanenitrile has a molecular weight of 222.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).