5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one

C16H21N3O — CID 82445436

IUPAC5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
SMILESCCCCNCc1cc(-c2ccc(C)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-4-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20)
InChIKeyGRPSRNQDKGPVBF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.64
Rot. Bonds6

About 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one

5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one (PubChem CID 82445436) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
PubChem CID82445436
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
SMILESCCCCNCc1cc(-c2ccc(C)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-4-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20)
InChIKeyGRPSRNQDKGPVBF-UHFFFAOYSA-N
XLogP2.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.64
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

3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445383
3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one
CID 82443430
5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446488
3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1H-pyridazin-6-one
CID 82445686
5-(propylaminomethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridazin-6-one
CID 82445656
5-(hydroxymethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445428
5-(ethylaminomethyl)-3-(4-propan-2-ylphenyl)-1H-pyridazin-6-one
CID 82445513
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
3-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1H-pyridazin-6-one
CID 82446251
2-methyl-6-(4-methylphenyl)-4-(propylaminomethyl)pyridazin-3-one
CID 82443803
4-(butylaminomethyl)-6-(3,4-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443929

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one (CID 82445436) is 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one is CCCCNCc1cc(-c2ccc(C)cc2)n[nH]c1=O.
What is the InChIKey of 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one?
The InChIKey is GRPSRNQDKGPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20).
What are the key properties of 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one?
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one has a molecular weight of 271.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).