(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine

C13H19N — CID 149280961

IUPAC(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
SMILESCC[C@@H]1CC=CC(C#CC(C)(C)C)=N1
InChIInChI=1S/C13H19N/c1-5-11-7-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3/t11-/m1/s1
InChIKeyXSYDZMIFSWMFRY-LLVKDONJSA-N
MW189.30 g/mol
LogP3.22
Rot. Bonds1

About (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine

(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine (PubChem CID 149280961) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine.

Molecular Properties

Compound Name(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
PubChem CID149280961
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
SMILESCC[C@@H]1CC=CC(C#CC(C)(C)C)=N1
InChIInChI=1S/C13H19N/c1-5-11-7-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3/t11-/m1/s1
InChIKeyXSYDZMIFSWMFRY-LLVKDONJSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Tert-butyl-2-ethyl-2,3-dihydropyridine
CID 89195170
6-Prop-1-ynyl-2,3-dihydropyridine
CID 89208641
6-Ethynyl-2-methyl-2,3-dihydropyridine
CID 122666715
3,6-Dimethyl-2-propan-2-yl-2,3-dihydropyridine
CID 123239018
2-Tert-butyl-6-methyl-2,3-dihydropyridine
CID 123464943
7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine
CID 134443894
2-Ethyl-6-methyl-2,3-dihydropyridine
CID 134604307
6-(3,3-Dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
CID 135275545
Ethane;6-prop-1-ynyl-2,3-dihydropyridine
CID 141826619
N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine
CID 143311456
6-Tert-butyl-2-methyl-2,3-dihydropyridine
CID 152870633
2,6-Dimethyl-2,3-dihydropyridine;ethane
CID 156706966

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine?
The IUPAC name of (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine (CID 149280961) is (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine.
What is the SMILES notation for (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine?
The canonical SMILES for (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine is CC[C@@H]1CC=CC(C#CC(C)(C)C)=N1.
What is the InChIKey of (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine?
The InChIKey is XSYDZMIFSWMFRY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N/c1-5-11-7-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3/t11-/m1/s1.
What are the key properties of (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine?
(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine has a molecular weight of 189.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine is sourced from PubChem (CID 149280961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).