2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

C11H16BrN3O2 — CID 107278810

IUPAC2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCC(CO)N(C)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C11H16BrN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14)
InChIKeyFQQNAMZOPQHZFG-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.36
Rot. Bonds4

About 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (PubChem CID 107278810) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
PubChem CID107278810
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCC(CO)N(C)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C11H16BrN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14)
InChIKeyFQQNAMZOPQHZFG-UHFFFAOYSA-N
XLogP1.36
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.36
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

2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552150
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107278742
2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
CID 107279897
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
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
N'-hydroxy-2-[1-hydroxypropan-2-yl(methyl)amino]pyridine-3-carboximidamide
CID 104552120
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
2-bromo-N'-hydroxy-4-[2-methoxyethyl(3-methoxypropyl)amino]benzenecarboximidamide
CID 107278647
2-bromo-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 107279012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (CID 107278810) is 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is CC(CO)N(C)c1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is FQQNAMZOPQHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14).
What are the key properties of 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 302.17 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107278810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).