1-(4-tert-butyl-2-pyridinyl)propan-2-one

C12H17NO — CID 91432972

IUPAC1-(4-tert-butyl-2-pyridinyl)propan-2-one
SMILESCC(=O)Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C12H17NO/c1-9(14)7-11-8-10(5-6-13-11)12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeySYHHYTCHZWCPTL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-tert-butyl-2-pyridinyl)propan-2-one

1-(4-tert-butyl-2-pyridinyl)propan-2-one (PubChem CID 91432972) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2-pyridinyl)propan-2-one
PubChem CID91432972
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(4-tert-butyl-2-pyridinyl)propan-2-one
SMILESCC(=O)Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C12H17NO/c1-9(14)7-11-8-10(5-6-13-11)12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeySYHHYTCHZWCPTL-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-tert-butyl-2-pyridinyl)methanol
CID 18799645
1-[4-(hydroxymethyl)-2-pyridinyl]propan-2-one
CID 147791657
1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
1-(4-tert-butyl-2-pyridinyl)-2-methylpropan-2-amine
CID 130305406
1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one
CID 158544167
CID 67485897
CID 67485897
4-tert-butyl-2-pentylpyridine
CID 129189676
2-amino-1-(4-tert-butyl-2-pyridinyl)ethanone
CID 118908276
1-(5-tert-butylpyrimidin-2-yl)propan-2-one
CID 165372273
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 144559566
4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine
CID 159957482
1-[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]ethanone
CID 135252421

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-(4-tert-butyl-2-pyridinyl)propan-2-one (CID 91432972) is 1-(4-tert-butyl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-(4-tert-butyl-2-pyridinyl)propan-2-one is CC(=O)Cc1cc(C(C)(C)C)ccn1.
What is the InChIKey of 1-(4-tert-butyl-2-pyridinyl)propan-2-one?
The InChIKey is SYHHYTCHZWCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(14)7-11-8-10(5-6-13-11)12(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-pyridinyl)propan-2-one?
1-(4-tert-butyl-2-pyridinyl)propan-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 91432972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).