3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline

C12H17ClN2O3 — CID 113459306

IUPAC3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
SMILESCCOCCN(CC)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-14(8-9-18-4-2)11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyUEPYMWOYXAAWGA-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.11
Rot. Bonds7

About 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline

3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline (PubChem CID 113459306) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
PubChem CID113459306
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
SMILESCCOCCN(CC)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-14(8-9-18-4-2)11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyUEPYMWOYXAAWGA-UHFFFAOYSA-N
XLogP3.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
CID 104838908
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 114067329
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
2-chloro-N-ethyl-N-(2-methoxyethyl)aniline
CID 139729852
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline (CID 113459306) is 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline is CCOCCN(CC)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline?
The InChIKey is UEPYMWOYXAAWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-14(8-9-18-4-2)11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline?
3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline has a molecular weight of 272.73 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 113459306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).