N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide

C13H20N4O3 — CID 76935374

IUPACN'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
SMILESCCC(C)CN(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-9(2)8-16(3)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-7,9,18H,4,8H2,1-3H3,(H2,14,15)
InChIKeyRDHOMYXUIMXUHM-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds6

About N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide

N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide (PubChem CID 76935374) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
PubChem CID76935374
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
SMILESCCC(C)CN(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-9(2)8-16(3)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-7,9,18H,4,8H2,1-3H3,(H2,14,15)
InChIKeyRDHOMYXUIMXUHM-UHFFFAOYSA-N
XLogP2.17
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide (CID 76935374) is N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide is CCC(C)CN(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide?
The InChIKey is RDHOMYXUIMXUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-9(2)8-16(3)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-7,9,18H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide has a molecular weight of 280.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).