4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide

C13H18BrN3O3 — CID 79681235

IUPAC4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(CCOc2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H18BrN3O3/c14-10-1-3-11(4-2-10)19-7-5-17-6-8-20-12(9-17)13(15)16-18/h1-4,12,18H,5-9H2,(H2,15,16)
InChIKeyQTVIEMNVHPTWBV-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.28
Rot. Bonds5

About 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide

4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 79681235) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide
PubChem CID79681235
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(CCOc2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H18BrN3O3/c14-10-1-3-11(4-2-10)19-7-5-17-6-8-20-12(9-17)13(15)16-18/h1-4,12,18H,5-9H2,(H2,15,16)
InChIKeyQTVIEMNVHPTWBV-UHFFFAOYSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide (CID 79681235) is 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide is NC(=NO)C1CN(CCOc2ccc(Br)cc2)CCO1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is QTVIEMNVHPTWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c14-10-1-3-11(4-2-10)19-7-5-17-6-8-20-12(9-17)13(15)16-18/h1-4,12,18H,5-9H2,(H2,15,16).
What are the key properties of 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide?
4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 344.21 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 79681235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).