2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one

C12H21N3O — CID 122239439

IUPAC2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one
SMILESCC(CCN)n1nc(C(C)(C)C)ccc1=O
InChIInChI=1S/C12H21N3O/c1-9(7-8-13)15-11(16)6-5-10(14-15)12(2,3)4/h5-6,9H,7-8,13H2,1-4H3
InChIKeyLAILXYPFCMNRPM-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.45
Rot. Bonds3

About 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one

2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one (PubChem CID 122239439) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one
PubChem CID122239439
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one
SMILESCC(CCN)n1nc(C(C)(C)C)ccc1=O
InChIInChI=1S/C12H21N3O/c1-9(7-8-13)15-11(16)6-5-10(14-15)12(2,3)4/h5-6,9H,7-8,13H2,1-4H3
InChIKeyLAILXYPFCMNRPM-UHFFFAOYSA-N
XLogP1.45
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one?
The IUPAC name of 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one (CID 122239439) is 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one.
What is the SMILES notation for 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one?
The canonical SMILES for 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one is CC(CCN)n1nc(C(C)(C)C)ccc1=O.
What is the InChIKey of 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one?
The InChIKey is LAILXYPFCMNRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(7-8-13)15-11(16)6-5-10(14-15)12(2,3)4/h5-6,9H,7-8,13H2,1-4H3.
What are the key properties of 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one?
2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-yl)-6-tert-butylpyridazin-3-one is sourced from PubChem (CID 122239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).