3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline

C13H19N3O4 — CID 103549409

IUPAC3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESCCOc1cc(NCC2COCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-2-20-13-7-10(3-4-12(13)16(17)18)15-8-11-9-19-6-5-14-11/h3-4,7,11,14-15H,2,5-6,8-9H2,1H3
InChIKeyDSBIRRBUOYFIQI-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.39
Rot. Bonds6

About 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline

3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline (PubChem CID 103549409) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
PubChem CID103549409
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESCCOc1cc(NCC2COCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-2-20-13-7-10(3-4-12(13)16(17)18)15-8-11-9-19-6-5-14-11/h3-4,7,11,14-15H,2,5-6,8-9H2,1H3
InChIKeyDSBIRRBUOYFIQI-UHFFFAOYSA-N
XLogP1.39
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
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-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549040
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
2-methoxy-N-(morpholin-3-ylmethyl)pyridin-4-amine
CID 103549304
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline (CID 103549409) is 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline is CCOc1cc(NCC2COCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The InChIKey is DSBIRRBUOYFIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-20-13-7-10(3-4-12(13)16(17)18)15-8-11-9-19-6-5-14-11/h3-4,7,11,14-15H,2,5-6,8-9H2,1H3.
What are the key properties of 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline?
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 103549409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).