3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline

C13H19ClN2O3 — CID 104838908

IUPAC3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
SMILESCOCCN(CC(C)C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(2)9-15(7-8-19-3)12-6-4-5-11(14)13(12)16(17)18/h4-6,10H,7-9H2,1-3H3
InChIKeyFXUDMLVNHSZMLU-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.36
Rot. Bonds7

About 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline

3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline (PubChem CID 104838908) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
PubChem CID104838908
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
SMILESCOCCN(CC(C)C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(2)9-15(7-8-19-3)12-6-4-5-11(14)13(12)16(17)18/h4-6,10H,7-9H2,1-3H3
InChIKeyFXUDMLVNHSZMLU-UHFFFAOYSA-N
XLogP3.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
2-(2-aminopropyl)-3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)aniline
CID 63817543
3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
CID 113459306
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
CID 114277075
2-(1-aminoethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)aniline
CID 54987089
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline (CID 104838908) is 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline is COCCN(CC(C)C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline?
The InChIKey is FXUDMLVNHSZMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-10(2)9-15(7-8-19-3)12-6-4-5-11(14)13(12)16(17)18/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline?
3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline has a molecular weight of 286.76 g/mol, XLogP of 3.36, 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-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 104838908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).