3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide

C11H16ClN3O2 — CID 114230237

IUPAC3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
SMILESCN(CCCO)c1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-15(5-2-6-16)10-4-3-8(7-9(10)12)11(13)14-17/h3-4,7,16-17H,2,5-6H2,1H3,(H2,13,14)
InChIKeyIXAHRLLDVUBAHX-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.25
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide (PubChem CID 114230237) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
PubChem CID114230237
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
SMILESCN(CCCO)c1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-15(5-2-6-16)10-4-3-8(7-9(10)12)11(13)14-17/h3-4,7,16-17H,2,5-6H2,1H3,(H2,13,14)
InChIKeyIXAHRLLDVUBAHX-UHFFFAOYSA-N
XLogP1.25
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
CID 113475743
3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
CID 77108514
3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984188
3-chloro-N'-hydroxy-4-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 76984402
2-chloro-N'-hydroxy-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200030
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
4-chloro-N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 76984760
N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 114230242
3-chloro-4-(N-ethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984250
3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63692984
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide (CID 114230237) is 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide is CN(CCCO)c1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide?
The InChIKey is IXAHRLLDVUBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-15(5-2-6-16)10-4-3-8(7-9(10)12)11(13)14-17/h3-4,7,16-17H,2,5-6H2,1H3,(H2,13,14).
What are the key properties of 3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide has a molecular weight of 257.72 g/mol, XLogP of 1.25, 5 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-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114230237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).