2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide

C13H20ClN3O — CID 55079599

IUPAC2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide
SMILESCCCN(c1cccc(Cl)c1/C(N)=N/O)C(C)C
InChIInChI=1S/C13H20ClN3O/c1-4-8-17(9(2)3)11-7-5-6-10(14)12(11)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16)
InChIKeyHPNHJBIIJXJYIM-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide

2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide (PubChem CID 55079599) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide
PubChem CID55079599
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide
SMILESCCCN(c1cccc(Cl)c1/C(N)=N/O)C(C)C
InChIInChI=1S/C13H20ClN3O/c1-4-8-17(9(2)3)11-7-5-6-10(14)12(11)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16)
InChIKeyHPNHJBIIJXJYIM-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
CID 43269747
2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76944987
2-chloro-6-[cyclopropyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55079645
2-chloro-6-[1-cyclopropylethyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944970
2-chloro-N'-hydroxy-6-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 77070412
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
2-chloro-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 76945000
2-chloro-N'-hydroxy-6-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 76945394
2-chloro-N'-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]benzenecarboximidamide
CID 76945369
2-chloro-6-ethoxy-N'-hydroxybenzenecarboximidamide
CID 76945151
2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883197
2-butoxy-6-chloro-N'-hydroxybenzenecarboximidamide
CID 76945137

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide (CID 55079599) is 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide is CCCN(c1cccc(Cl)c1/C(N)=N/O)C(C)C.
What is the InChIKey of 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The InChIKey is HPNHJBIIJXJYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-8-17(9(2)3)11-7-5-6-10(14)12(11)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16).
What are the key properties of 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide?
2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide has a molecular weight of 269.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide is sourced from PubChem (CID 55079599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).