3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide

C11H16BrN3O2 — CID 82867427

IUPAC3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
SMILESCOc1cc(Br)cc(NC(C)C/C(N)=N/O)c1
InChIInChI=1S/C11H16BrN3O2/c1-7(3-11(13)15-16)14-9-4-8(12)5-10(6-9)17-2/h4-7,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyPRKREIUZJVTEQW-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.39
Rot. Bonds5

About 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide

3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide (PubChem CID 82867427) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
PubChem CID82867427
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
SMILESCOc1cc(Br)cc(NC(C)C/C(N)=N/O)c1
InChIInChI=1S/C11H16BrN3O2/c1-7(3-11(13)15-16)14-9-4-8(12)5-10(6-9)17-2/h4-7,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyPRKREIUZJVTEQW-UHFFFAOYSA-N
XLogP2.39
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
5-(3-bromo-5-methoxyanilino)-N'-hydroxypentanimidamide
CID 82867428
3-bromo-5-methoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 82858303
3-bromo-5-methoxy-N-nonan-2-ylaniline
CID 82857292
3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
(3Z)-3-amino-N-(3-bromo-5-methoxyphenyl)-3-hydroxyimino-2-methylpropanamide
CID 82860752
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
CID 114830578
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77029430
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
CID 76934652

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide (CID 82867427) is 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide is COc1cc(Br)cc(NC(C)C/C(N)=N/O)c1.
What is the InChIKey of 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The InChIKey is PRKREIUZJVTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(3-11(13)15-16)14-9-4-8(12)5-10(6-9)17-2/h4-7,14,16H,3H2,1-2H3,(H2,13,15).
What are the key properties of 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide has a molecular weight of 302.17 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 82867427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).