3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide

C13H18ClN3O2 — CID 102667392

IUPAC3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
SMILESCC1OCCC1NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-8-12(4-5-19-8)16-7-10-3-2-9(6-11(10)14)13(15)17-18/h2-3,6,8,12,16,18H,4-5,7H2,1H3,(H2,15,17)
InChIKeyJGQCYHQIYOXSNN-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.70
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 102667392) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID102667392
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
SMILESCC1OCCC1NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-8-12(4-5-19-8)16-7-10-3-2-9(6-11(10)14)13(15)17-18/h2-3,6,8,12,16,18H,4-5,7H2,1H3,(H2,15,17)
InChIKeyJGQCYHQIYOXSNN-UHFFFAOYSA-N
XLogP1.70
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.70
H-Bond Donors ≤ 53
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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Related Compounds

3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)amino]methyl]benzenecarboximidamide
CID 102667145
3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667217
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 107418885
N-[(2-chlorophenyl)methyl]-2-methyloxolan-3-amine
CID 75525158
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106019409
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide (CID 102667392) is 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide is CC1OCCC1NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is JGQCYHQIYOXSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8-12(4-5-19-8)16-7-10-3-2-9(6-11(10)14)13(15)17-18/h2-3,6,8,12,16,18H,4-5,7H2,1H3,(H2,15,17).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 283.76 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).