4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one

C17H23N3O — CID 82447107

IUPAC4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
SMILESCCCCn1nc(-c2cc(C)ccc2C)cc(CN)c1=O
InChIInChI=1S/C17H23N3O/c1-4-5-8-20-17(21)14(11-18)10-16(19-20)15-9-12(2)6-7-13(15)3/h6-7,9-10H,4-5,8,11,18H2,1-3H3
InChIKeyMWWRTJUWOSYTDH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.79
Rot. Bonds5

About 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one

4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one (PubChem CID 82447107) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
PubChem CID82447107
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
SMILESCCCCn1nc(-c2cc(C)ccc2C)cc(CN)c1=O
InChIInChI=1S/C17H23N3O/c1-4-5-8-20-17(21)14(11-18)10-16(19-20)15-9-12(2)6-7-13(15)3/h6-7,9-10H,4-5,8,11,18H2,1-3H3
InChIKeyMWWRTJUWOSYTDH-UHFFFAOYSA-N
XLogP2.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one?
The IUPAC name of 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one (CID 82447107) is 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one?
The canonical SMILES for 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one is CCCCn1nc(-c2cc(C)ccc2C)cc(CN)c1=O.
What is the InChIKey of 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one?
The InChIKey is MWWRTJUWOSYTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-5-8-20-17(21)14(11-18)10-16(19-20)15-9-12(2)6-7-13(15)3/h6-7,9-10H,4-5,8,11,18H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one?
4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one has a molecular weight of 285.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one is sourced from PubChem (CID 82447107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).