3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline

C14H16N2O3S — CID 63670583

IUPAC3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESCCOc1cc(NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3S/c1-2-19-14-10-11(5-6-13(14)16(17)18)15-8-7-12-4-3-9-20-12/h3-6,9-10,15H,2,7-8H2,1H3
InChIKeySBEMBLAYQGKXBD-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.71
Rot. Bonds7

About 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline

3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 63670583) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
PubChem CID63670583
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESCCOc1cc(NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3S/c1-2-19-14-10-11(5-6-13(14)16(17)18)15-8-7-12-4-3-9-20-12/h3-6,9-10,15H,2,7-8H2,1H3
InChIKeySBEMBLAYQGKXBD-UHFFFAOYSA-N
XLogP3.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
CID 103844258
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
2-nitro-N-(2-thiophen-2-ylethyl)pyridin-4-amine
CID 67690075
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline (CID 63670583) is 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline is CCOc1cc(NCCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is SBEMBLAYQGKXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-14-10-11(5-6-13(14)16(17)18)15-8-7-12-4-3-9-20-12/h3-6,9-10,15H,2,7-8H2,1H3.
What are the key properties of 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline?
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 292.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 63670583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).