2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one

C13H23N3O2 — CID 105062139

IUPAC2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCNCCC(C)(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)7-8-14-9-10-16-12(17)6-5-11(15-16)18-4/h5-6,14H,7-10H2,1-4H3
InChIKeyBPDRXUFEPJSDEV-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.28
Rot. Bonds6

About 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one

2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one (PubChem CID 105062139) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one
PubChem CID105062139
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCNCCC(C)(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)7-8-14-9-10-16-12(17)6-5-11(15-16)18-4/h5-6,14H,7-10H2,1-4H3
InChIKeyBPDRXUFEPJSDEV-UHFFFAOYSA-N
XLogP1.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one (CID 105062139) is 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCNCCC(C)(C)C)n1.
What is the InChIKey of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one?
The InChIKey is BPDRXUFEPJSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)7-8-14-9-10-16-12(17)6-5-11(15-16)18-4/h5-6,14H,7-10H2,1-4H3.
What are the key properties of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one?
2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105062139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).