3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline

C14H11Cl3N2O2 — CID 82865314

IUPAC3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8(11-4-2-9(15)6-12(11)16)18-10-3-5-14(19(20)21)13(17)7-10/h2-8,18H,1H3
InChIKeyOBGINDHXXNYMDZ-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.73
Rot. Bonds4

About 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline

3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline (PubChem CID 82865314) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
PubChem CID82865314
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC Name3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8(11-4-2-9(15)6-12(11)16)18-10-3-5-14(19(20)21)13(17)7-10/h2-8,18H,1H3
InChIKeyOBGINDHXXNYMDZ-UHFFFAOYSA-N
XLogP5.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.73
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

N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43785537
3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 82864957
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline (CID 82865314) is 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline?
The InChIKey is OBGINDHXXNYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-8(11-4-2-9(15)6-12(11)16)18-10-3-5-14(19(20)21)13(17)7-10/h2-8,18H,1H3.
What are the key properties of 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline?
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline has a molecular weight of 345.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 82865314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).