2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile

C13H17ClN2 — CID 2729775

IUPAC2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile
SMILESCC(C)(C)C(C)(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2/c1-12(2,3)13(4,9-15)16-11-7-5-10(14)6-8-11/h5-8,16H,1-4H3
InChIKeyRUFUBNZKPURVRF-UHFFFAOYSA-N
MW236.75 g/mol
LogP4.08
Rot. Bonds2

About 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile

2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile (PubChem CID 2729775) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile
PubChem CID2729775
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile
SMILESCC(C)(C)C(C)(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2/c1-12(2,3)13(4,9-15)16-11-7-5-10(14)6-8-11/h5-8,16H,1-4H3
InChIKeyRUFUBNZKPURVRF-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile?
The IUPAC name of 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile (CID 2729775) is 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile is CC(C)(C)C(C)(C#N)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile?
The InChIKey is RUFUBNZKPURVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-12(2,3)13(4,9-15)16-11-7-5-10(14)6-8-11/h5-8,16H,1-4H3.
What are the key properties of 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile?
2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile has a molecular weight of 236.75 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2,3,3-trimethylbutanenitrile is sourced from PubChem (CID 2729775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).