4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline

C11H17N3O3 — CID 55046715

IUPAC4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
SMILESCOCCN(C)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyJDHFGFLBKJHHCW-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.26
Rot. Bonds6

About 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline

4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline (PubChem CID 55046715) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
PubChem CID55046715
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
SMILESCOCCN(C)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyJDHFGFLBKJHHCW-UHFFFAOYSA-N
XLogP1.26
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.26
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'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
2-methoxy-N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-N-methylethanamine
CID 171480765
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline?
The IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline (CID 55046715) is 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline.
What is the SMILES notation for 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline?
The canonical SMILES for 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline is COCCN(C)Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline?
The InChIKey is JDHFGFLBKJHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3.
What are the key properties of 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline?
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline has a molecular weight of 239.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline is sourced from PubChem (CID 55046715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).