N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline

C12H18N2O4 — CID 62194607

IUPACN-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
SMILESCCNc1ccc(COCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-13-11-5-4-10(8-12(11)14(15)16)9-18-7-6-17-2/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyJRACRDRCICJHDQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.19
Rot. Bonds8

About N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline

N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline (PubChem CID 62194607) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
PubChem CID62194607
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
SMILESCCNc1ccc(COCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-13-11-5-4-10(8-12(11)14(15)16)9-18-7-6-17-2/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyJRACRDRCICJHDQ-UHFFFAOYSA-N
XLogP2.19
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.19
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

4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
CID 63485679
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
CID 66225464
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline?
The IUPAC name of N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline (CID 62194607) is N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline?
The canonical SMILES for N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline is CCNc1ccc(COCCOC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline?
The InChIKey is JRACRDRCICJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-13-11-5-4-10(8-12(11)14(15)16)9-18-7-6-17-2/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline?
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline is sourced from PubChem (CID 62194607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).