3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile

C13H17N3O2 — CID 69031829

IUPAC3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile
SMILESN#Cc1cccc(CC(ON)N2CCOCC2)c1
InChIInChI=1S/C13H17N3O2/c14-10-12-3-1-2-11(8-12)9-13(18-15)16-4-6-17-7-5-16/h1-3,8,13H,4-7,9,15H2
InChIKeyXWJSBNIZSAMERB-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.65
Rot. Bonds4

About 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile

3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile (PubChem CID 69031829) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile
PubChem CID69031829
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile
SMILESN#Cc1cccc(CC(ON)N2CCOCC2)c1
InChIInChI=1S/C13H17N3O2/c14-10-12-3-1-2-11(8-12)9-13(18-15)16-4-6-17-7-5-16/h1-3,8,13H,4-7,9,15H2
InChIKeyXWJSBNIZSAMERB-UHFFFAOYSA-N
XLogP0.65
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-morpholin-4-ylpropyl)benzonitrile
CID 86190356
3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 38071417
3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile
CID 82178628
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
3-(2-fluoropropyl)benzonitrile
CID 117276196
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile?
The IUPAC name of 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile (CID 69031829) is 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile.
What is the SMILES notation for 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile?
The canonical SMILES for 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile is N#Cc1cccc(CC(ON)N2CCOCC2)c1.
What is the InChIKey of 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile?
The InChIKey is XWJSBNIZSAMERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-12-3-1-2-11(8-12)9-13(18-15)16-4-6-17-7-5-16/h1-3,8,13H,4-7,9,15H2.
What are the key properties of 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile?
3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile is sourced from PubChem (CID 69031829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).