3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one

C12H17NO — CID 55265069

IUPAC3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one
SMILESCc1ccnc(C(=O)CC(C)(C)C)c1
InChIInChI=1S/C12H17NO/c1-9-5-6-13-10(7-9)11(14)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyAETMLCQUXDEBFZ-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.01
Rot. Bonds2

About 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one

3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one (PubChem CID 55265069) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one
PubChem CID55265069
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one
SMILESCc1ccnc(C(=O)CC(C)(C)C)c1
InChIInChI=1S/C12H17NO/c1-9-5-6-13-10(7-9)11(14)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyAETMLCQUXDEBFZ-UHFFFAOYSA-N
XLogP3.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methyl-2-pyridinyl)but-3-en-1-one
CID 63839400
1-(4-methyl-2-pyridinyl)hexan-1-one
CID 63841215
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)ethanone
CID 79820339
3-methyl-3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836401
1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
CID 71350036
2-(4-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840220
1-(4-methyl-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
CID 79823558
N-(1-amino-2-methylpropan-2-yl)-4-methylpyridine-2-carboxamide
CID 110833934
2-(2-bromophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840221
methyl 4-methylpyridine-2-carboxylate
CID 10920693
1-(4-methyl-2-pyridinyl)-2-thiophen-2-ylethanone
CID 63840069
1-(4-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 63841534

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one (CID 55265069) is 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one is Cc1ccnc(C(=O)CC(C)(C)C)c1.
What is the InChIKey of 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one?
The InChIKey is AETMLCQUXDEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-13-10(7-9)11(14)8-12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one?
3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one has a molecular weight of 191.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one is sourced from PubChem (CID 55265069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).