4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline

C13H13ClN2O2S — CID 43719388

IUPAC4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H13ClN2O2S/c1-2-11(13-4-3-7-19-13)15-9-5-6-10(14)12(8-9)16(17)18/h3-8,11,15H,2H2,1H3
InChIKeyBWLCHIHWKAAVOK-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.87
Rot. Bonds5

About 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline

4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 43719388) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID43719388
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H13ClN2O2S/c1-2-11(13-4-3-7-19-13)15-9-5-6-10(14)12(8-9)16(17)18/h3-8,11,15H,2H2,1H3
InChIKeyBWLCHIHWKAAVOK-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline 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-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
2-amino-N-(4-chloro-3-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115286307
5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 115555811
4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
CID 64917775
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
(R)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethanamine
CID 171225926
N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline (CID 43719388) is 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline is CCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is BWLCHIHWKAAVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-11(13-4-3-7-19-13)15-9-5-6-10(14)12(8-9)16(17)18/h3-8,11,15H,2H2,1H3.
What are the key properties of 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline?
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 296.78 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 43719388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).