N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide

C13H19N3O2 — CID 82739305

IUPACN'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
SMILESCC1OCCC1N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C13H19N3O2/c1-9-11(7-8-18-9)16(2)12-6-4-3-5-10(12)13(14)15-17/h3-6,9,11,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyGPUQHABRHDHMNL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.39
Rot. Bonds3

About N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide

N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide (PubChem CID 82739305) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
PubChem CID82739305
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
SMILESCC1OCCC1N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C13H19N3O2/c1-9-11(7-8-18-9)16(2)12-6-4-3-5-10(12)13(14)15-17/h3-6,9,11,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyGPUQHABRHDHMNL-UHFFFAOYSA-N
XLogP1.39
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide (CID 82739305) is N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide is CC1OCCC1N(C)c1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The InChIKey is GPUQHABRHDHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-11(7-8-18-9)16(2)12-6-4-3-5-10(12)13(14)15-17/h3-6,9,11,17H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide has a molecular weight of 249.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 82739305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).