4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one

C18H25N3O — CID 82443960

IUPAC4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one
SMILESCCCCNCc1cc(-c2cc(C)ccc2C)nn(C)c1=O
InChIInChI=1S/C18H25N3O/c1-5-6-9-19-12-15-11-17(20-21(4)18(15)22)16-10-13(2)7-8-14(16)3/h7-8,10-11,19H,5-6,9,12H2,1-4H3
InChIKeyNPKGBBNVZOXJRK-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.95
Rot. Bonds6

About 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one

4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one (PubChem CID 82443960) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one
PubChem CID82443960
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one
SMILESCCCCNCc1cc(-c2cc(C)ccc2C)nn(C)c1=O
InChIInChI=1S/C18H25N3O/c1-5-6-9-19-12-15-11-17(20-21(4)18(15)22)16-10-13(2)7-8-14(16)3/h7-8,10-11,19H,5-6,9,12H2,1-4H3
InChIKeyNPKGBBNVZOXJRK-UHFFFAOYSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylaminomethyl)-6-(3,4-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443929
2-methyl-6-(4-methylphenyl)-4-(propylaminomethyl)pyridazin-3-one
CID 82443803
4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
CID 82447107
6-(4-fluorophenyl)-2-methyl-4-(propylaminomethyl)pyridazin-3-one
CID 82444010
2-butyl-4-(butylaminomethyl)-6-methylpyridazin-3-one
CID 82442924
2-methyl-4-(methylaminomethyl)-6-(4-methylphenyl)pyridazin-3-one
CID 82443800
6-(3,4-dimethylphenyl)-4-[(2-methoxyethylamino)methyl]-2-methylpyridazin-3-one
CID 82443932
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
4-(ethylaminomethyl)-6-(4-ethylphenyl)-2-methylpyridazin-3-one
CID 82443838
3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride
CID 82443918
6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
CID 82446704
N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
CID 82528542

Frequently Asked Questions

What is the IUPAC name of 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one?
The IUPAC name of 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one (CID 82443960) is 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one?
The canonical SMILES for 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one is CCCCNCc1cc(-c2cc(C)ccc2C)nn(C)c1=O.
What is the InChIKey of 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one?
The InChIKey is NPKGBBNVZOXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-5-6-9-19-12-15-11-17(20-21(4)18(15)22)16-10-13(2)7-8-14(16)3/h7-8,10-11,19H,5-6,9,12H2,1-4H3.
What are the key properties of 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one?
4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one has a molecular weight of 299.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 82443960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).