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

C13H19N3O3 — CID 80763894

IUPAC3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
SMILESCNc1cc(N2CC(C)OC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9-7-15(8-10(2)19-9)12-4-11(14-3)5-13(6-12)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyLNVORLRLXGOIIP-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.25
Rot. Bonds3

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

3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline (PubChem CID 80763894) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
PubChem CID80763894
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
SMILESCNc1cc(N2CC(C)OC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9-7-15(8-10(2)19-9)12-4-11(14-3)5-13(6-12)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyLNVORLRLXGOIIP-UHFFFAOYSA-N
XLogP2.25
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
[3-(2,6-dimethylthiomorpholin-4-yl)-5-nitrophenyl]hydrazine
CID 80912767
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
4-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-2-one
CID 80843064
1-(3-hydrazinyl-5-nitrophenyl)pyrrolidine-3,4-diol
CID 106674650
5-(2,6-dimethylmorpholin-4-yl)-N-methylpyridin-3-amine
CID 104532451
1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
CID 80831405

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline (CID 80763894) is 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline is CNc1cc(N2CC(C)OC(C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline?
The InChIKey is LNVORLRLXGOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-7-15(8-10(2)19-9)12-4-11(14-3)5-13(6-12)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline?
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 2.25, 3 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)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).