2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline

C14H11Cl3N2O2 — CID 43686191

IUPAC2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8(11-6-9(15)2-4-12(11)16)18-14-5-3-10(19(20)21)7-13(14)17/h2-8,18H,1H3
InChIKeyJXPPTJWJCJLLAG-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.73
Rot. Bonds4

About 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline

2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline (PubChem CID 43686191) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
PubChem CID43686191
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC Name2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8(11-6-9(15)2-4-12(11)16)18-14-5-3-10(19(20)21)7-13(14)17/h2-8,18H,1H3
InChIKeyJXPPTJWJCJLLAG-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'}

Analyze 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-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

2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline (CID 43686191) is 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline?
The InChIKey is JXPPTJWJCJLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-8(11-6-9(15)2-4-12(11)16)18-14-5-3-10(19(20)21)7-13(14)17/h2-8,18H,1H3.
What are the key properties of 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline?
2-chloro-N-[1-(2,5-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 2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 43686191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).