1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one

C13H20N2O2 — CID 116746879

IUPAC1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cccnc1N
InChIInChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)11(16)9-10-7-6-8-15-12(10)14/h6-8H,4-5,9H2,1-3H3,(H2,14,15)
InChIKeyUQVHNJGKJIXSDZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.98
Rot. Bonds6

About 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one

1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one (PubChem CID 116746879) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
PubChem CID116746879
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cccnc1N
InChIInChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)11(16)9-10-7-6-8-15-12(10)14/h6-8H,4-5,9H2,1-3H3,(H2,14,15)
InChIKeyUQVHNJGKJIXSDZ-UHFFFAOYSA-N
XLogP1.98
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The IUPAC name of 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one (CID 116746879) is 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one is CCOC(C)(CC)C(=O)Cc1cccnc1N.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The InChIKey is UQVHNJGKJIXSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)11(16)9-10-7-6-8-15-12(10)14/h6-8H,4-5,9H2,1-3H3,(H2,14,15).
What are the key properties of 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).