2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile

C15H21ClN2 — CID 54886823

IUPAC2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-4-12(3)10-15(5-2,11-17)18-14-8-6-13(16)7-9-14/h6-9,12,18H,4-5,10H2,1-3H3
InChIKeyJIRAUHIAFVXWHB-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.86
Rot. Bonds6

About 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile

2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile (PubChem CID 54886823) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile
PubChem CID54886823
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-4-12(3)10-15(5-2,11-17)18-14-8-6-13(16)7-9-14/h6-9,12,18H,4-5,10H2,1-3H3
InChIKeyJIRAUHIAFVXWHB-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.86
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-ethyl-4-methylhexanenitrile?
The IUPAC name of 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile (CID 54886823) is 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile is CCC(C)CC(C#N)(CC)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile?
The InChIKey is JIRAUHIAFVXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-4-12(3)10-15(5-2,11-17)18-14-8-6-13(16)7-9-14/h6-9,12,18H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile?
2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile has a molecular weight of 264.80 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-ethyl-4-methylhexanenitrile is sourced from PubChem (CID 54886823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).