5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one

C15H18BrN3O — CID 84610573

IUPAC5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one
SMILESCc1cc(-n2nc(C(C)C)c(CN)cc2=O)ccc1Br
InChIInChI=1S/C15H18BrN3O/c1-9(2)15-11(8-17)7-14(20)19(18-15)12-4-5-13(16)10(3)6-12/h4-7,9H,8,17H2,1-3H3
InChIKeyIHWOOLWOOTWGFV-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.89
Rot. Bonds3

About 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one

5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one (PubChem CID 84610573) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one
PubChem CID84610573
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one
SMILESCc1cc(-n2nc(C(C)C)c(CN)cc2=O)ccc1Br
InChIInChI=1S/C15H18BrN3O/c1-9(2)15-11(8-17)7-14(20)19(18-15)12-4-5-13(16)10(3)6-12/h4-7,9H,8,17H2,1-3H3
InChIKeyIHWOOLWOOTWGFV-UHFFFAOYSA-N
XLogP2.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]methanamine
CID 82093871
2-[1-(4-bromo-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82490017
1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
CID 84611043
N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
[1-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 82478670
5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
CID 82124593
1-(4-bromo-3-methylphenyl)-3,4-dichloropyrrole-2,5-dione
CID 2781117
2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid
CID 116818391
2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
CID 116818434
2-[1-(4-bromo-3-methylphenyl)pyrazol-4-yl]ethanamine
CID 82307239
3-(aminomethyl)-1-(4-bromophenyl)-6-methylpyridazin-4-one
CID 82419304
4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
CID 112683688

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one (CID 84610573) is 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one is Cc1cc(-n2nc(C(C)C)c(CN)cc2=O)ccc1Br.
What is the InChIKey of 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is IHWOOLWOOTWGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9(2)15-11(8-17)7-14(20)19(18-15)12-4-5-13(16)10(3)6-12/h4-7,9H,8,17H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one?
5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one has a molecular weight of 336.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 84610573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).