N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline

C15H18N2O3S — CID 107352354

IUPACN-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
SMILESCCNc1c(COCCc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-16-15-12(5-3-7-14(15)17(18)19)11-20-9-8-13-6-4-10-21-13/h3-7,10,16H,2,8-9,11H2,1H3
InChIKeyADVXEXHPQVOFRO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.85
Rot. Bonds8

About N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline

N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline (PubChem CID 107352354) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
PubChem CID107352354
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
SMILESCCNc1c(COCCc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-16-15-12(5-3-7-14(15)17(18)19)11-20-9-8-13-6-4-10-21-13/h3-7,10,16H,2,8-9,11H2,1H3
InChIKeyADVXEXHPQVOFRO-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-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425
N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
CID 107352511
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
N-ethyl-4-nitro-2-(thiophen-2-ylmethoxymethyl)aniline
CID 62188718

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline?
The IUPAC name of N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline (CID 107352354) is N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline is CCNc1c(COCCc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline?
The InChIKey is ADVXEXHPQVOFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-16-15-12(5-3-7-14(15)17(18)19)11-20-9-8-13-6-4-10-21-13/h3-7,10,16H,2,8-9,11H2,1H3.
What are the key properties of N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline?
N-ethyl-2-nitro-6-(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-6-(2-thiophen-2-ylethoxymethyl)aniline is sourced from PubChem (CID 107352354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).