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

C12H17ClN2O2 — CID 76984471

IUPAC3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C12H17ClN2O2/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)
InChIKeyVJJDKWAOHRKOGA-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.00
Rot. Bonds4

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

3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide (PubChem CID 76984471) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
PubChem CID76984471
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C12H17ClN2O2/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)
InChIKeyVJJDKWAOHRKOGA-UHFFFAOYSA-N
XLogP3.00
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.00
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-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
N'-hydroxy-5-methyl-2-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 107930162
3-chloro-4-[(4-ethylphenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 76929913
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
N'-hydroxy-6-(2-methylbutan-2-yloxy)pyridine-3-carboximidamide
CID 43128332
3-chloro-4-[(2,5-dichlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77065131
3-chloro-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 77015882
3-chloro-4-(3,4-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 76984195
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
N'-amino-3-chloro-4-methoxybenzenecarboximidamide
CID 77052841

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide (CID 76984471) is 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide is CCC(C)(C)Oc1ccc(C(N)=NO)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
The InChIKey is VJJDKWAOHRKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/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-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide?
3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide has a molecular weight of 256.73 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide is sourced from PubChem (CID 76984471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).