2-(4-chloroanilino)-2,4-dimethylpentanenitrile

C13H17ClN2 — CID 60987308

IUPAC2-(4-chloroanilino)-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2/c1-10(2)8-13(3,9-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,8H2,1-3H3
InChIKeyVRCXCEVDYVTTBI-UHFFFAOYSA-N
MW236.75 g/mol
LogP4.08
Rot. Bonds4

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

2-(4-chloroanilino)-2,4-dimethylpentanenitrile (PubChem CID 60987308) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2,4-dimethylpentanenitrile
PubChem CID60987308
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name2-(4-chloroanilino)-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2/c1-10(2)8-13(3,9-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,8H2,1-3H3
InChIKeyVRCXCEVDYVTTBI-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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)-2,4-dimethylpentanenitrile?
The IUPAC name of 2-(4-chloroanilino)-2,4-dimethylpentanenitrile (CID 60987308) is 2-(4-chloroanilino)-2,4-dimethylpentanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2,4-dimethylpentanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-2,4-dimethylpentanenitrile is CC(C)CC(C)(C#N)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2,4-dimethylpentanenitrile?
The InChIKey is VRCXCEVDYVTTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-10(2)8-13(3,9-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,8H2,1-3H3.
What are the key properties of 2-(4-chloroanilino)-2,4-dimethylpentanenitrile?
2-(4-chloroanilino)-2,4-dimethylpentanenitrile has a molecular weight of 236.75 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2,4-dimethylpentanenitrile is sourced from PubChem (CID 60987308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).