3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one

C13H23N3O — CID 82443430

IUPAC3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one
SMILESCCCCNCc1cc(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C13H23N3O/c1-5-6-7-14-9-10-8-11(13(2,3)4)15-16-12(10)17/h8,14H,5-7,9H2,1-4H3,(H,16,17)
InChIKeySOVJEBLMILDEJC-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.96
Rot. Bonds5

About 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one

3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one (PubChem CID 82443430) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one
PubChem CID82443430
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one
SMILESCCCCNCc1cc(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C13H23N3O/c1-5-6-7-14-9-10-8-11(13(2,3)4)15-16-12(10)17/h8,14H,5-7,9H2,1-4H3,(H,16,17)
InChIKeySOVJEBLMILDEJC-UHFFFAOYSA-N
XLogP1.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one
CID 82443438
5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446488
6-tert-butyl-3-(butylaminomethyl)-1H-pyridin-2-one
CID 82523992
6-tert-butyl-4-(butylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82443653
3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445383
N-[(2-tert-butyl-6,7-dimethylquinolin-4-yl)methyl]butan-1-amine
CID 82448776
3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
3-tert-butyl-5-methyl-1H-pyridazin-6-one
CID 134986952
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847144
3-tert-butyl-5-chloro-1H-pyridazin-6-one
CID 117106930
3-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82446278

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one (CID 82443430) is 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one is CCCCNCc1cc(C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one?
The InChIKey is SOVJEBLMILDEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-6-7-14-9-10-8-11(13(2,3)4)15-16-12(10)17/h8,14H,5-7,9H2,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one?
3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one has a molecular weight of 237.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).