3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile

C13H20N2 — CID 153109706

IUPAC3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile
SMILESCCC1=C(C)C(C)C(C)=C(CCC#N)N1
InChIInChI=1S/C13H20N2/c1-5-12-10(3)9(2)11(4)13(15-12)7-6-8-14/h9,15H,5-7H2,1-4H3
InChIKeyVSRMLGLSQZUXTL-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.49
Rot. Bonds3

About 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile

3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile (PubChem CID 153109706) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile
PubChem CID153109706
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile
SMILESCCC1=C(C)C(C)C(C)=C(CCC#N)N1
InChIInChI=1S/C13H20N2/c1-5-12-10(3)9(2)11(4)13(15-12)7-6-8-14/h9,15H,5-7H2,1-4H3
InChIKeyVSRMLGLSQZUXTL-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile?
The IUPAC name of 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile (CID 153109706) is 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile.
What is the SMILES notation for 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile?
The canonical SMILES for 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile is CCC1=C(C)C(C)C(C)=C(CCC#N)N1.
What is the InChIKey of 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile?
The InChIKey is VSRMLGLSQZUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-12-10(3)9(2)11(4)13(15-12)7-6-8-14/h9,15H,5-7H2,1-4H3.
What are the key properties of 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile?
3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile has a molecular weight of 204.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-3,4,5-trimethyl-1,4-dihydropyridin-2-yl)propanenitrile is sourced from PubChem (CID 153109706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).