5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide

C13H20ClN3O — CID 77014178

IUPAC5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
SMILESCCC(C)(C)N(C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-5-13(2,3)17(4)11-7-6-9(14)8-10(11)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16)
InChIKeyDYQNUYNBOKGOGU-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.06
Rot. Bonds4

About 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide

5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide (PubChem CID 77014178) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
PubChem CID77014178
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
SMILESCCC(C)(C)N(C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-5-13(2,3)17(4)11-7-6-9(14)8-10(11)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16)
InChIKeyDYQNUYNBOKGOGU-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.06
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

4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63982027
5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490935
5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107278742
2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944640
5-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944743
4-chloro-N'-hydroxy-2-[methyl(propyl)amino]benzenecarboximidamide
CID 76984850
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
5-chloro-2-[ethyl(pyridin-4-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944510
N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 77014182
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309720
4-chloro-2-[1-(dimethylamino)propan-2-yl-ethylamino]-N'-hydroxybenzenecarboximidamide
CID 103189143

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide (CID 77014178) is 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide is CCC(C)(C)N(C)c1ccc(Cl)cc1C(N)=NO.
What is the InChIKey of 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
The InChIKey is DYQNUYNBOKGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-5-13(2,3)17(4)11-7-6-9(14)8-10(11)12(15)16-18/h6-8,18H,5H2,1-4H3,(H2,15,16).
What are the key properties of 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide?
5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide has a molecular weight of 269.78 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 77014178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).