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

C13H20BrN3O2 — CID 114904105

IUPAC4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O2/c1-4-17(8-13(2,3)18)11-7-9(14)5-6-10(11)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16)
InChIKeyGQEJFTYTJHHYQK-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.14
Rot. Bonds5

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

4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114904105) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID114904105
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O2/c1-4-17(8-13(2,3)18)11-7-9(14)5-6-10(11)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16)
InChIKeyGQEJFTYTJHHYQK-UHFFFAOYSA-N
XLogP2.14
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.14
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 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide (CID 114904105) is 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide is CCN(CC(C)(C)O)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GQEJFTYTJHHYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-4-17(8-13(2,3)18)11-7-9(14)5-6-10(11)12(15)16-19/h5-7,18-19H,4,8H2,1-3H3,(H2,15,16).
What are the key properties of 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide?
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 330.23 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114904105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).