1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one

C13H20N2O2 — CID 116747071

IUPAC1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cnccc1N
InChIInChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)12(16)8-10-9-15-7-6-11(10)14/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15)
InChIKeyCFZJXRXSVURKQR-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.98
Rot. Bonds6

About 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one

1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one (PubChem CID 116747071) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
PubChem CID116747071
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cnccc1N
InChIInChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)12(16)8-10-9-15-7-6-11(10)14/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15)
InChIKeyCFZJXRXSVURKQR-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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Related Compounds

1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one
CID 116746767
3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
CID 116558468
1-(4-amino-3-pyridinyl)-3-(4-fluorophenyl)-3-methylbutan-2-one
CID 64759762
1-(4-amino-3-pyridinyl)-2-ethoxy-2-ethylbutan-1-one
CID 116747229
3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
1-(4-amino-3-pyridinyl)-3-methoxybutan-2-one
CID 79617121
3-(4-amino-3-pyridinyl)-1-ethoxy-1-phenylpropan-2-one
CID 116751778
3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
CID 116747014
4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441
3-[3-ethoxy-3-ethyl-2-(methylamino)pentyl]pyridin-4-amine
CID 116760021
1-(4-amino-3-pyridinyl)-3-methylbut-3-en-2-one
CID 103446391
3-ethoxy-1-(furan-3-yl)-3-methylpentan-2-one
CID 116746851

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one (CID 116747071) is 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one is CCOC(C)(CC)C(=O)Cc1cnccc1N.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
The InChIKey is CFZJXRXSVURKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-13(3,17-5-2)12(16)8-10-9-15-7-6-11(10)14/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15).
What are the key properties of 1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one?
1-(4-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-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 116747071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).