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

C14H22N2O5 — CID 103405420

IUPAC4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COCCCOCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-15-13-5-4-12(10-14(13)16(17)18)11-21-7-3-6-20-9-8-19-2/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyITFUXUVORATRPU-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.21
Rot. Bonds11

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

4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline (PubChem CID 103405420) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
PubChem CID103405420
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COCCCOCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-15-13-5-4-12(10-14(13)16(17)18)11-21-7-3-6-20-9-8-19-2/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyITFUXUVORATRPU-UHFFFAOYSA-N
XLogP2.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
CID 106205232
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62194630
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methylpyridin-2-amine
CID 103405427
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline (CID 103405420) is 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline is CNc1ccc(COCCCOCCOC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline?
The InChIKey is ITFUXUVORATRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-15-13-5-4-12(10-14(13)16(17)18)11-21-7-3-6-20-9-8-19-2/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of 4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline?
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline has a molecular weight of 298.34 g/mol, XLogP of 2.21, 11 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]-N-methyl-2-nitroaniline is sourced from PubChem (CID 103405420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).