4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile

C18H20N2 — CID 82091569

IUPAC4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile
SMILESCc1cc(C)c(C(C#N)CCc2ccncc2)c(C)c1
InChIInChI=1S/C18H20N2/c1-13-10-14(2)18(15(3)11-13)17(12-19)5-4-16-6-8-20-9-7-16/h6-11,17H,4-5H2,1-3H3
InChIKeyVQXSHYKMENMGBW-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.25
Rot. Bonds4

About 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile

4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile (PubChem CID 82091569) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile.

Molecular Properties

Compound Name4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile
PubChem CID82091569
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile
SMILESCc1cc(C)c(C(C#N)CCc2ccncc2)c(C)c1
InChIInChI=1S/C18H20N2/c1-13-10-14(2)18(15(3)11-13)17(12-19)5-4-16-6-8-20-9-7-16/h6-11,17H,4-5H2,1-3H3
InChIKeyVQXSHYKMENMGBW-UHFFFAOYSA-N
XLogP4.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile?
The IUPAC name of 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile (CID 82091569) is 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile.
What is the SMILES notation for 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile?
The canonical SMILES for 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile is Cc1cc(C)c(C(C#N)CCc2ccncc2)c(C)c1.
What is the InChIKey of 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile?
The InChIKey is VQXSHYKMENMGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-10-14(2)18(15(3)11-13)17(12-19)5-4-16-6-8-20-9-7-16/h6-11,17H,4-5H2,1-3H3.
What are the key properties of 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile?
4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile has a molecular weight of 264.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile is sourced from PubChem (CID 82091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).