2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide

C13H20ClN3O2 — CID 79387458

IUPAC2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=NO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O2/c1-4-17(8-13(2,3)18)9-5-6-10(11(14)7-9)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16)
InChIKeyIYVDFKQFHNKZIX-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.03
Rot. Bonds5

About 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide

2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 79387458) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID79387458
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=NO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O2/c1-4-17(8-13(2,3)18)9-5-6-10(11(14)7-9)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16)
InChIKeyIYVDFKQFHNKZIX-UHFFFAOYSA-N
XLogP2.03
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide (CID 79387458) is 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide is CCN(CC(C)(C)O)c1ccc(C(N)=NO)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IYVDFKQFHNKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-17(8-13(2,3)18)9-5-6-10(11(14)7-9)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16).
What are the key properties of 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 285.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79387458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).