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

C14H12Cl2N2O2 — CID 104835777

IUPAC3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9(10-4-2-5-11(15)8-10)17-13-7-3-6-12(16)14(13)18(19)20/h2-9,17H,1H3
InChIKeyXXSXNROKLXVNQE-UHFFFAOYSA-N
MW311.17 g/mol
LogP5.07
Rot. Bonds4

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

3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline (PubChem CID 104835777) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
PubChem CID104835777
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9(10-4-2-5-11(15)8-10)17-13-7-3-6-12(16)14(13)18(19)20/h2-9,17H,1H3
InChIKeyXXSXNROKLXVNQE-UHFFFAOYSA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.17
LogP ≤ 55.07
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 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-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

N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418
3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
CID 104835832
2-bromo-3-chloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 103478545
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
CID 18467620
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline (CID 104835777) is 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline is CC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline?
The InChIKey is XXSXNROKLXVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9(10-4-2-5-11(15)8-10)17-13-7-3-6-12(16)14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of 3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline?
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline has a molecular weight of 311.17 g/mol, XLogP of 5.07, 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-(3-chlorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 104835777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).