1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one

C13H21NO — CID 143097686

IUPAC1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one
SMILESCCC1C=CC(C(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C13H21NO/c1-5-10-6-7-11(14-9-10)12(15)8-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMJMHAXSDDMKRNN-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.03
Rot. Bonds3

About 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one

1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one (PubChem CID 143097686) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one
PubChem CID143097686
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one
SMILESCCC1C=CC(C(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C13H21NO/c1-5-10-6-7-11(14-9-10)12(15)8-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMJMHAXSDDMKRNN-UHFFFAOYSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one (CID 143097686) is 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one is CCC1C=CC(C(=O)CC(C)(C)C)=NC1.
What is the InChIKey of 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one?
The InChIKey is MJMHAXSDDMKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-10-6-7-11(14-9-10)12(15)8-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one?
1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one has a molecular weight of 207.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 143097686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).