3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline

C15H18N2O3S — CID 80731660

IUPAC3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCOc1cc(NC(CC)c2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-14(15-6-5-7-21-15)16-11-8-12(17(18)19)10-13(9-11)20-4-2/h5-10,14,16H,3-4H2,1-2H3
InChIKeyPSONMFBKQOQQAT-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.62
Rot. Bonds7

About 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline

3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 80731660) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID80731660
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCOc1cc(NC(CC)c2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-14(15-6-5-7-21-15)16-11-8-12(17(18)19)10-13(9-11)20-4-2/h5-10,14,16H,3-4H2,1-2H3
InChIKeyPSONMFBKQOQQAT-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-3-N-(1-thiophen-2-ylpropyl)benzene-1,3-diamine
CID 80739715
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
CID 80723931
3-nitro-5-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 80732659
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline (CID 80731660) is 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline is CCOc1cc(NC(CC)c2cccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is PSONMFBKQOQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-14(15-6-5-7-21-15)16-11-8-12(17(18)19)10-13(9-11)20-4-2/h5-10,14,16H,3-4H2,1-2H3.
What are the key properties of 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline?
3-ethoxy-5-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 3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 80731660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).