3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline

C14H21N3O4 — CID 79083323

IUPAC3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-20-14-8-11(4-5-13(14)17(18)19)15-9-12-10-16(2)6-7-21-12/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3
InChIKeyOVIFVAIYJJRVFT-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.74
Rot. Bonds6

About 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline

3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline (PubChem CID 79083323) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
PubChem CID79083323
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-20-14-8-11(4-5-13(14)17(18)19)15-9-12-10-16(2)6-7-21-12/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3
InChIKeyOVIFVAIYJJRVFT-UHFFFAOYSA-N
XLogP1.74
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(chloromethyl)-4-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79182835
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
6-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-nitropyridin-2-amine
CID 80712207
2-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172087
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
3-fluoro-4-methoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172561

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline (CID 79083323) is 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline is CCOc1cc(NCC2CN(C)CCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The InChIKey is OVIFVAIYJJRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-20-14-8-11(4-5-13(14)17(18)19)15-9-12-10-16(2)6-7-21-12/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline has a molecular weight of 295.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 79083323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).