1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one

C16H25NO — CID 158154469

IUPAC1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one
SMILESCc1c(CC(C)(C)C)ccnc1C(=O)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11-12(10-15(2,3)4)8-9-17-13(11)14(18)16(5,6)7/h8-9H,10H2,1-7H3
InChIKeyVGXAPNLXVGWTLC-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.21
Rot. Bonds2

About 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one

1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one (PubChem CID 158154469) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one
PubChem CID158154469
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one
SMILESCc1c(CC(C)(C)C)ccnc1C(=O)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11-12(10-15(2,3)4)8-9-17-13(11)14(18)16(5,6)7/h8-9H,10H2,1-7H3
InChIKeyVGXAPNLXVGWTLC-UHFFFAOYSA-N
XLogP4.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one (CID 158154469) is 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one is Cc1c(CC(C)(C)C)ccnc1C(=O)C(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one?
The InChIKey is VGXAPNLXVGWTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-12(10-15(2,3)4)8-9-17-13(11)14(18)16(5,6)7/h8-9H,10H2,1-7H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one?
1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)-3-methyl-2-pyridinyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158154469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).