1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one

C14H21NO — CID 20585689

IUPAC1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnccc1C(C)(C)C
InChIInChI=1S/C14H21NO/c1-13(2,3)11-7-8-15-9-10(11)12(16)14(4,5)6/h7-9H,1-6H3
InChIKeyNELFRQGQXBGBQG-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.61
Rot. Bonds1

About 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one

1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one (PubChem CID 20585689) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one
PubChem CID20585689
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnccc1C(C)(C)C
InChIInChI=1S/C14H21NO/c1-13(2,3)11-7-8-15-9-10(11)12(16)14(4,5)6/h7-9H,1-6H3
InChIKeyNELFRQGQXBGBQG-UHFFFAOYSA-N
XLogP3.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-ditert-butylpyridine
CID 13244751
1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
CID 158272482
2-fluoro-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 130562265
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
4-(2-tert-butylphenoxy)pyridine-3-carboxylic acid
CID 81228623
2-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102709315
2-methoxy-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 79196818
2-hydroxy-2-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 103446599
3-(2-hydroxypropan-2-yl)pyridine-4-carboxylic acid
CID 175712799
4-tert-butyl-3-nitropyridine
CID 59463874
4-(4-tert-butylanilino)pyridine-3-carboxylic acid
CID 81232443

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one (CID 20585689) is 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cnccc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one?
The InChIKey is NELFRQGQXBGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-13(2,3)11-7-8-15-9-10(11)12(16)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one?
1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 20585689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).