4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline

C₁₈H₁₆Cl₂N₂S — CID 155530279

About 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline

4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155530279) has the molecular formula C₁₈H₁₆Cl₂N₂S and a molecular weight of 363.31 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
• PubChem CID: 155530279
• Molecular Formula: C₁₈H₁₆Cl₂N₂S
• Molecular Weight: 363.31 g/mol
• Exact Mass: 362.04
• IUPAC Name: 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
• SMILES: Clc1ccc(NCc2ccc(CNc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C18H16Cl2N2S/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2
• InChIKey: HKIWYTCUAOXINJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.31
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?

The IUPAC name of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155530279) is 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline.

What is the SMILES notation for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?

The canonical SMILES for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline is Clc1ccc(NCc2ccc(CNc3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?

The InChIKey is HKIWYTCUAOXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2S/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2.

What are the key properties of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?

4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 363.31 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155530279 — identifiers, structure, computed properties (public domain)

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