4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline

C13H20N2O5 — CID 103405418

IUPAC4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
SMILESCOCCOCCCOCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5/c1-18-7-8-19-5-2-6-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyVLWGGKCVWZCOFV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.75
Rot. Bonds10

About 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline

4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline (PubChem CID 103405418) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
PubChem CID103405418
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
SMILESCOCCOCCCOCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5/c1-18-7-8-19-5-2-6-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyVLWGGKCVWZCOFV-UHFFFAOYSA-N
XLogP1.75
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
4-iodo-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-nitroaniline
CID 22448889
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
CID 115600167
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline?
The IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline (CID 103405418) is 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline?
The canonical SMILES for 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline is COCCOCCCOCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline?
The InChIKey is VLWGGKCVWZCOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-18-7-8-19-5-2-6-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10,14H2,1H3.
What are the key properties of 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline?
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline is sourced from PubChem (CID 103405418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).