5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline

C12H18N2O5 — CID 79034025

IUPAC5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
SMILESCOCCOCCNc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5/c1-17-7-8-19-6-5-13-11-9-10(18-2)3-4-12(11)14(15)16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyLIZBDDMDBGLECJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.68
Rot. Bonds9

About 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline

5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline (PubChem CID 79034025) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
PubChem CID79034025
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
SMILESCOCCOCCNc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5/c1-17-7-8-19-6-5-13-11-9-10(18-2)3-4-12(11)14(15)16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyLIZBDDMDBGLECJ-UHFFFAOYSA-N
XLogP1.68
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.68
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

4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline?
The IUPAC name of 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline (CID 79034025) is 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline is COCCOCCNc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline?
The InChIKey is LIZBDDMDBGLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-17-7-8-19-6-5-13-11-9-10(18-2)3-4-12(11)14(15)16/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline?
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline has a molecular weight of 270.28 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 79034025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).