3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide

C11H16BrN3O — CID 82800121

IUPAC3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C11H16BrN3O/c1-7(2)15(3)10-5-4-8(6-9(10)12)11(13)14-16/h4-7,16H,1-3H3,(H2,13,14)
InChIKeyGANYESAQWCPIHM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.39
Rot. Bonds3

About 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide

3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 82800121) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID82800121
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C11H16BrN3O/c1-7(2)15(3)10-5-4-8(6-9(10)12)11(13)14-16/h4-7,16H,1-3H3,(H2,13,14)
InChIKeyGANYESAQWCPIHM-UHFFFAOYSA-N
XLogP2.39
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 82798849
3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide (CID 82800121) is 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide is CC(C)N(C)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is GANYESAQWCPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-7(2)15(3)10-5-4-8(6-9(10)12)11(13)14-16/h4-7,16H,1-3H3,(H2,13,14).
What are the key properties of 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 286.17 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 82800121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).