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

C13H20ClN3O2 — CID 106136322

IUPAC3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
SMILESCC(O)CCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-9(18)3-2-6-16-8-11-5-4-10(7-12(11)14)13(15)17-19/h4-5,7,9,16,18-19H,2-3,6,8H2,1H3,(H2,15,17)
InChIKeyCQNKCHAUKHBROK-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.69
Rot. Bonds7

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

3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide (PubChem CID 106136322) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
PubChem CID106136322
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
SMILESCC(O)CCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-9(18)3-2-6-16-8-11-5-4-10(7-12(11)14)13(15)17-19/h4-5,7,9,16,18-19H,2-3,6,8H2,1H3,(H2,15,17)
InChIKeyCQNKCHAUKHBROK-UHFFFAOYSA-N
XLogP1.69
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide (CID 106136322) is 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide is CC(O)CCCNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide?
The InChIKey is CQNKCHAUKHBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-9(18)3-2-6-16-8-11-5-4-10(7-12(11)14)13(15)17-19/h4-5,7,9,16,18-19H,2-3,6,8H2,1H3,(H2,15,17).
What are the key properties of 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide has a molecular weight of 285.77 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).