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

C13H20BrN3O — CID 82798849

IUPAC3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10(5-2)17(3)12-7-6-9(8-11(12)14)13(15)16-18/h6-8,10,18H,4-5H2,1-3H3,(H2,15,16)
InChIKeyJXTPNPMHJSLXLO-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.17
Rot. Bonds5

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

3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 82798849) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID82798849
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10(5-2)17(3)12-7-6-9(8-11(12)14)13(15)16-18/h6-8,10,18H,4-5H2,1-3H3,(H2,15,16)
InChIKeyJXTPNPMHJSLXLO-UHFFFAOYSA-N
XLogP3.17
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.17
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(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771
3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
3-bromo-4-[ethyl(pyridin-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82786091
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide (CID 82798849) is 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide is CCC(CC)N(C)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is JXTPNPMHJSLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-10(5-2)17(3)12-7-6-9(8-11(12)14)13(15)16-18/h6-8,10,18H,4-5H2,1-3H3,(H2,15,16).
What are the key properties of 3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide?
3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide has a molecular weight of 314.23 g/mol, XLogP of 3.17, 5 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(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 82798849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).