4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline

C15H18N2O3S — CID 60781040

IUPAC4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCOc1ccc(NC(CC)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-12(15-6-5-9-21-15)16-13-8-7-11(20-4-2)10-14(13)17(18)19/h5-10,12,16H,3-4H2,1-2H3
InChIKeyWAPNSVZMYCHCLS-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.62
Rot. Bonds7

About 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline

4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 60781040) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID60781040
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCOc1ccc(NC(CC)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-12(15-6-5-9-21-15)16-13-8-7-11(20-4-2)10-14(13)17(18)19/h5-10,12,16H,3-4H2,1-2H3
InChIKeyWAPNSVZMYCHCLS-UHFFFAOYSA-N
XLogP4.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 60782089
(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 40526840
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
5-ethoxy-3-N-(1-thiophen-2-ylpropyl)benzene-1,3-diamine
CID 80739715
N-(2-nitro-4-propoxyphenyl)-2-thiophen-2-ylacetamide
CID 110492997
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline (CID 60781040) is 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline is CCOc1ccc(NC(CC)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is WAPNSVZMYCHCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-12(15-6-5-9-21-15)16-13-8-7-11(20-4-2)10-14(13)17(18)19/h5-10,12,16H,3-4H2,1-2H3.
What are the key properties of 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 306.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 60781040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).