3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline

C13H20N2O4 — CID 80725084

IUPAC3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
SMILESCCOc1cc(NCCCCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-3-19-13-9-11(8-12(10-13)15(16)17)14-6-4-5-7-18-2/h8-10,14H,3-7H2,1-2H3
InChIKeyISECHNPVUDFIKQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.83
Rot. Bonds9

About 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline

3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline (PubChem CID 80725084) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
PubChem CID80725084
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
SMILESCCOc1cc(NCCCCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-3-19-13-9-11(8-12(10-13)15(16)17)14-6-4-5-7-18-2/h8-10,14H,3-7H2,1-2H3
InChIKeyISECHNPVUDFIKQ-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline?
The IUPAC name of 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline (CID 80725084) is 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline?
The canonical SMILES for 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline is CCOc1cc(NCCCCOC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline?
The InChIKey is ISECHNPVUDFIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-19-13-9-11(8-12(10-13)15(16)17)14-6-4-5-7-18-2/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline?
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline has a molecular weight of 268.31 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline is sourced from PubChem (CID 80725084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).