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

C17H23N3O2 — CID 82419180

IUPAC6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
SMILESCCCCNCc1nn(-c2ccc(C)cc2C)c(=O)cc1O
InChIInChI=1S/C17H23N3O2/c1-4-5-8-18-11-14-16(21)10-17(22)20(19-14)15-7-6-12(2)9-13(15)3/h6-7,9-10,18,21H,4-5,8,11H2,1-3H3
InChIKeyNEVYZIWPKWGPLF-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.44
Rot. Bonds6

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

6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one (PubChem CID 82419180) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one.

Molecular Properties

Compound Name6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
PubChem CID82419180
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
SMILESCCCCNCc1nn(-c2ccc(C)cc2C)c(=O)cc1O
InChIInChI=1S/C17H23N3O2/c1-4-5-8-18-11-14-16(21)10-17(22)20(19-14)15-7-6-12(2)9-13(15)3/h6-7,9-10,18,21H,4-5,8,11H2,1-3H3
InChIKeyNEVYZIWPKWGPLF-UHFFFAOYSA-N
XLogP2.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
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 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one?
The IUPAC name of 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one (CID 82419180) is 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one.
What is the SMILES notation for 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one?
The canonical SMILES for 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one is CCCCNCc1nn(-c2ccc(C)cc2C)c(=O)cc1O.
What is the InChIKey of 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one?
The InChIKey is NEVYZIWPKWGPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-8-18-11-14-16(21)10-17(22)20(19-14)15-7-6-12(2)9-13(15)3/h6-7,9-10,18,21H,4-5,8,11H2,1-3H3.
What are the key properties of 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one?
6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one has a molecular weight of 301.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one is sourced from PubChem (CID 82419180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).