3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide

C13H18BrN3O2 — CID 82799275

IUPAC3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)cc2Br)CC(C)O1
InChIInChI=1S/C13H18BrN3O2/c1-8-6-17(7-9(2)19-8)12-4-3-10(5-11(12)14)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyQPUPLWVIJMZEAS-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.16
Rot. Bonds2

About 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide

3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 82799275) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID82799275
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)cc2Br)CC(C)O1
InChIInChI=1S/C13H18BrN3O2/c1-8-6-17(7-9(2)19-8)12-4-3-10(5-11(12)14)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyQPUPLWVIJMZEAS-UHFFFAOYSA-N
XLogP2.16
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide (CID 82799275) is 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide is CC1CN(c2ccc(/C(N)=N/O)cc2Br)CC(C)O1.
What is the InChIKey of 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is QPUPLWVIJMZEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-6-17(7-9(2)19-8)12-4-3-10(5-11(12)14)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 328.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).