3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline

C12H17ClN2O3 — CID 113459326

IUPAC3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
SMILESCOCCN(c1cccc(Cl)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17ClN2O3/c1-9(2)14(7-8-18-3)11-6-4-5-10(13)12(11)15(16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyYLISIESXRSKRGC-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.11
Rot. Bonds6

About 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline

3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline (PubChem CID 113459326) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
PubChem CID113459326
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
SMILESCOCCN(c1cccc(Cl)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17ClN2O3/c1-9(2)14(7-8-18-3)11-6-4-5-10(13)12(11)15(16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyYLISIESXRSKRGC-UHFFFAOYSA-N
XLogP3.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
CID 104838908
3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
CID 113459306
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
2-(aminomethyl)-6-chloro-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114068782
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
3-chloro-N-(3-fluorophenyl)-N-methyl-2-nitroaniline
CID 104838971

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline (CID 113459326) is 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline is COCCN(c1cccc(Cl)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The InChIKey is YLISIESXRSKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-9(2)14(7-8-18-3)11-6-4-5-10(13)12(11)15(16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline has a molecular weight of 272.73 g/mol, XLogP of 3.11, 6 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)-2-nitro-N-propan-2-ylaniline is sourced from PubChem (CID 113459326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).