1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C₁₃H₁₆BrNS₂ — CID 107167584

About 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine

1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 107167584) has the molecular formula C₁₃H₁₆BrNS₂ and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
• PubChem CID: 107167584
• Molecular Formula: C₁₃H₁₆BrNS₂
• Molecular Weight: 330.32 g/mol
• Exact Mass: 328.99
• IUPAC Name: 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
• SMILES: Cc1cc(CNC(C)c2cc(Br)cs2)sc1C
• InChI: InChI=1S/C13H16BrNS2/c1-8-4-12(17-10(8)3)6-15-9(2)13-5-11(14)7-16-13/h4-5,7,9,15H,6H2,1-3H3
• InChIKey: DNUPXFQFGXJKTE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.32
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?

The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 107167584) is 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?

The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine is Cc1cc(CNC(C)c2cc(Br)cs2)sc1C.

What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?

The InChIKey is DNUPXFQFGXJKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS2/c1-8-4-12(17-10(8)3)6-15-9(2)13-5-11(14)7-16-13/h4-5,7,9,15H,6H2,1-3H3.

What are the key properties of 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?

1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 330.32 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107167584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107167584 — identifiers, structure, computed properties (public domain)

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