2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

C11H16ClN3O2 — CID 104552150

IUPAC2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCC(CO)N(C)c1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C11H16ClN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14)
InChIKeyRCRBLZKDFHAGQD-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.25
Rot. Bonds4

About 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (PubChem CID 104552150) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
PubChem CID104552150
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCC(CO)N(C)c1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C11H16ClN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14)
InChIKeyRCRBLZKDFHAGQD-UHFFFAOYSA-N
XLogP1.25
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.25
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

2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 107278810
2-chloro-N'-hydroxy-4-[2-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 55152824
2-chloro-N'-hydroxy-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 76981406
2-chloro-4-[cyclopentyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55154718
2-chloro-4-[ethyl(2-methylbutyl)amino]-N'-hydroxybenzenecarboximidamide
CID 79477944
4-[bis(2-hydroxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981473
2-chloro-4-(dibutylamino)-N'-hydroxybenzenecarboximidamide
CID 76997817
2-chloro-N'-hydroxy-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200030
2-chloro-4-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55152255
2-chloro-N'-hydroxy-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 76981453
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 79387458
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (CID 104552150) is 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is CC(CO)N(C)c1ccc(/C(N)=N/O)c(Cl)c1.
What is the InChIKey of 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is RCRBLZKDFHAGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-7(6-16)15(2)8-3-4-9(10(12)5-8)11(13)14-17/h3-5,7,16-17H,6H2,1-2H3,(H2,13,14).
What are the key properties of 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 257.72 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 104552150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).