3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide

C12H18ClN3O2 — CID 113475743

IUPAC3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)cc1Cl)C(C)(C)CO
InChIInChI=1S/C12H18ClN3O2/c1-12(2,7-17)16(3)10-5-4-8(6-9(10)13)11(14)15-18/h4-6,17-18H,7H2,1-3H3,(H2,14,15)
InChIKeyCDYPDAXLAPYTAE-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.64
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide (PubChem CID 113475743) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
PubChem CID113475743
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)cc1Cl)C(C)(C)CO
InChIInChI=1S/C12H18ClN3O2/c1-12(2,7-17)16(3)10-5-4-8(6-9(10)13)11(14)15-18/h4-6,17-18H,7H2,1-3H3,(H2,14,15)
InChIKeyCDYPDAXLAPYTAE-UHFFFAOYSA-N
XLogP1.64
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.64
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-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
3-chloro-4-(N-ethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984250
3-chloro-4-(N,3-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984280
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
CID 77108514
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661
3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984188
3-chloro-N'-hydroxy-4-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 76984402
3-chloro-N'-hydroxy-4-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632381
3-chloro-4-[cyclopentyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984358
5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 77014178
3-chloro-4-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide (CID 113475743) is 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide is CN(c1ccc(/C(N)=N/O)cc1Cl)C(C)(C)CO.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide?
The InChIKey is CDYPDAXLAPYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(2,7-17)16(3)10-5-4-8(6-9(10)13)11(14)15-18/h4-6,17-18H,7H2,1-3H3,(H2,14,15).
What are the key properties of 3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide has a molecular weight of 271.75 g/mol, XLogP of 1.64, 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-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 113475743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).