3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline

C12H17N3O3 — CID 80764863

IUPAC3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
SMILESCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-3-10(13)4-12(5-11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyGLUPQMOWRMYZRA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline

3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline (PubChem CID 80764863) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
PubChem CID80764863
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
SMILESCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-3-10(13)4-12(5-11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyGLUPQMOWRMYZRA-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline (CID 80764863) is 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline is CC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline?
The InChIKey is GLUPQMOWRMYZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-3-10(13)4-12(5-11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline?
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline is sourced from PubChem (CID 80764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).