3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide

C12H17BrN2O2 — CID 82798865

IUPAC3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-12(2,3)17-10-6-5-8(7-9(10)13)11(14)15-16/h5-7,16H,4H2,1-3H3,(H2,14,15)
InChIKeyBMIBXJPEWMSFBL-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.11
Rot. Bonds4

About 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide (PubChem CID 82798865) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
PubChem CID82798865
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-12(2,3)17-10-6-5-8(7-9(10)13)11(14)15-16/h5-7,16H,4H2,1-3H3,(H2,14,15)
InChIKeyBMIBXJPEWMSFBL-UHFFFAOYSA-N
XLogP3.11
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.11
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-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 76984471
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 106665807
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
N'-hydroxy-5-methyl-2-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 107930162
3-bromo-N'-hydroxy-4-phenoxybenzenecarboximidamide
CID 82799401
N'-hydroxy-6-(2-methylbutan-2-yloxy)pyridine-3-carboximidamide
CID 43128332
(1R)-1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
CID 78937966
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762
3-bromo-4-cyclobutyloxy-N'-hydroxybenzenecarboximidamide
CID 82800147

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide (CID 82798865) is 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide is CCC(C)(C)Oc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The InChIKey is BMIBXJPEWMSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-12(2,3)17-10-6-5-8(7-9(10)13)11(14)15-16/h5-7,16H,4H2,1-3H3,(H2,14,15).
What are the key properties of 3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide has a molecular weight of 301.18 g/mol, XLogP of 3.11, 4 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-(2-methylbutan-2-yloxy)benzenecarboximidamide is sourced from PubChem (CID 82798865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).