N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline

C17H13BrClNS — CID 83232608

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline
SMILESClc1ccc(CNc2ccccc2-c2cccs2)cc1Br
InChIInChI=1S/C17H13BrClNS/c18-14-10-12(7-8-15(14)19)11-20-16-5-2-1-4-13(16)17-6-3-9-21-17/h1-10,20H,11H2
InChIKeyWOVVOIIRRAKGQD-UHFFFAOYSA-N
MW378.72 g/mol
LogP6.44
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline

N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline (PubChem CID 83232608) has the molecular formula C17H13BrClNS and a molecular weight of 378.72 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline
PubChem CID83232608
Molecular FormulaC17H13BrClNS
Molecular Weight378.72 g/mol
Exact Mass376.96
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline
SMILESClc1ccc(CNc2ccccc2-c2cccs2)cc1Br
InChIInChI=1S/C17H13BrClNS/c18-14-10-12(7-8-15(14)19)11-20-16-5-2-1-4-13(16)17-6-3-9-21-17/h1-10,20H,11H2
InChIKeyWOVVOIIRRAKGQD-UHFFFAOYSA-N
XLogP6.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline 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-[(3-chlorophenyl)methyl]-2-thiophen-2-ylaniline
CID 43724527
N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylaniline
CID 43233651
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylaniline
CID 106528366
N-(1H-pyrrol-3-ylmethyl)-2-thiophen-2-ylaniline
CID 66408303
5-[(3-bromo-4-chlorophenyl)methylamino]naphthalen-1-ol
CID 83232776
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
CID 43724508
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
N-[(3-bromo-4-chlorophenyl)methyl]-2-(triazol-1-yl)aniline
CID 83232418
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
4-chloro-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]aniline
CID 63422472
2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol
CID 64828814

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline (CID 83232608) is N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline is Clc1ccc(CNc2ccccc2-c2cccs2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline?
The InChIKey is WOVVOIIRRAKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNS/c18-14-10-12(7-8-15(14)19)11-20-16-5-2-1-4-13(16)17-6-3-9-21-17/h1-10,20H,11H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline?
N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline has a molecular weight of 378.72 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2-thiophen-2-ylaniline is sourced from PubChem (CID 83232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).