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

C15H15ClN2O2 — CID 104838684

IUPAC3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
SMILESCCN(c1ccccc1C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyLNFKCFHVMPPTRT-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.71
Rot. Bonds4

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

3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline (PubChem CID 104838684) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
PubChem CID104838684
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
SMILESCCN(c1ccccc1C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyLNFKCFHVMPPTRT-UHFFFAOYSA-N
XLogP4.71
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 107079222
3-chloro-N-ethyl-2-(methylaminomethyl)-N-(2-methylphenyl)aniline
CID 43280695
4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 63462845
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
CID 113459306
2-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,4-diamine
CID 29039749
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
4-(2-aminoethyl)-2-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 81165834

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline (CID 104838684) is 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline is CCN(c1ccccc1C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The InChIKey is LNFKCFHVMPPTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline has a molecular weight of 290.75 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline is sourced from PubChem (CID 104838684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).