N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline

C14H11BrCl2N2O2 — CID 82774955

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyOAUIJGFHCWEHSA-UHFFFAOYSA-N
MW390.06 g/mol
LogP5.84
Rot. Bonds4

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline

N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline (PubChem CID 82774955) has the molecular formula C14H11BrCl2N2O2 and a molecular weight of 390.06 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
PubChem CID82774955
Molecular FormulaC14H11BrCl2N2O2
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyOAUIJGFHCWEHSA-UHFFFAOYSA-N
XLogP5.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 55.84
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'}

Analyze N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
CID 82775828
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,4-dimethylaniline
CID 82774264
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43785537
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline (CID 82774955) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline is CC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline?
The InChIKey is OAUIJGFHCWEHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline has a molecular weight of 390.06 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline is sourced from PubChem (CID 82774955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).