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

C13H20BrN3O — CID 107278742

IUPAC2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
SMILESCCC(C)(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-5-13(2,3)17(4)9-6-7-10(11(14)8-9)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16)
InChIKeyZKHFFJHRSHMIFW-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.17
Rot. Bonds4

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

2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide (PubChem CID 107278742) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
PubChem CID107278742
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
SMILESCCC(C)(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-5-13(2,3)17(4)9-6-7-10(11(14)8-9)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16)
InChIKeyZKHFFJHRSHMIFW-UHFFFAOYSA-N
XLogP3.17
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 77014182
2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 107278810
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
CID 81277988
5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 77014178
2-bromo-4-(N,2-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 107278693
2-bromo-N'-hydroxy-4-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
CID 107278600
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107278624
2-bromo-N'-hydroxy-4-[2-methoxyethyl(3-methoxypropyl)amino]benzenecarboximidamide
CID 107278647
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
2-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 107275304
N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 77014183

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide (CID 107278742) is 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide is CCC(C)(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The InChIKey is ZKHFFJHRSHMIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-5-13(2,3)17(4)9-6-7-10(11(14)8-9)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16).
What are the key properties of 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide has a molecular weight of 314.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 107278742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).