4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline

C14H20Cl2N2O2 — CID 107816572

IUPAC4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline
SMILESCCCCC(CC)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20Cl2N2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAFNQGKXLPOYYDZ-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.53
Rot. Bonds8

About 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline

4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline (PubChem CID 107816572) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline
PubChem CID107816572
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline
SMILESCCCCC(CC)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20Cl2N2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAFNQGKXLPOYYDZ-UHFFFAOYSA-N
XLogP5.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.53
H-Bond Donors ≤ 51
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

5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
CID 107816498
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
N-(2-ethylhexyl)-6-methyl-3-nitropyridin-2-amine
CID 107816616
4-bromo-2-chloro-N-(2-ethylhexyl)aniline
CID 63489227
6-N-(2-ethylhexyl)-3-nitropyridine-2,6-diamine
CID 107816541
4-chloro-N-(2-ethylhexyl)-2,5-dimethoxyaniline
CID 63487753
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
4-chloro-N-(2-ethylhexyl)-2-fluoroaniline
CID 55197144
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline (CID 107816572) is 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline is CCCCC(CC)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline?
The InChIKey is AFNQGKXLPOYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline?
4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline has a molecular weight of 319.23 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline is sourced from PubChem (CID 107816572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).