N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline

C15H18N2O3S — CID 62189425

IUPACN-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
SMILESCCNc1ccc(COCCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-16-14-6-5-12(10-15(14)17(18)19)11-20-8-7-13-4-3-9-21-13/h3-6,9-10,16H,2,7-8,11H2,1H3
InChIKeyQGTKIFMWJOELQE-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.85
Rot. Bonds8

About N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline

N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline (PubChem CID 62189425) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
PubChem CID62189425
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
SMILESCCNc1ccc(COCCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-16-14-6-5-12(10-15(14)17(18)19)11-20-8-7-13-4-3-9-21-13/h3-6,9-10,16H,2,7-8,11H2,1H3
InChIKeyQGTKIFMWJOELQE-UHFFFAOYSA-N
XLogP3.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.85
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

2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
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N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
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4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
CID 63485679
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
N-ethyl-4-nitro-2-(thiophen-2-ylmethoxymethyl)aniline
CID 62188718
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline?
The IUPAC name of N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline (CID 62189425) is N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline is CCNc1ccc(COCCc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline?
The InChIKey is QGTKIFMWJOELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-16-14-6-5-12(10-15(14)17(18)19)11-20-8-7-13-4-3-9-21-13/h3-6,9-10,16H,2,7-8,11H2,1H3.
What are the key properties of N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline?
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline has a molecular weight of 306.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline is sourced from PubChem (CID 62189425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).