(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine

C₉H₁₂BrNS — CID 107898810

About (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine

(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine (PubChem CID 107898810) has the molecular formula C₉H₁₂BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
• PubChem CID: 107898810
• Molecular Formula: C₉H₁₂BrNS
• Molecular Weight: 246.17 g/mol
• Exact Mass: 244.99
• IUPAC Name: (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
• SMILES: C/C=C/CNCc1ccc(Br)s1
• InChI: InChI=1S/C9H12BrNS/c1-2-3-6-11-7-8-4-5-9(10)12-8/h2-5,11H,6-7H2,1H3/b3-2+
• InChIKey: WGRFBFYZZOXRDS-NSCUHMNNSA-N
• XLogP: 3.18
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.17
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?

The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine (CID 107898810) is (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine.

What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?

The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine is C/C=C/CNCc1ccc(Br)s1.

What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?

The InChIKey is WGRFBFYZZOXRDS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-2-3-6-11-7-8-4-5-9(10)12-8/h2-5,11H,6-7H2,1H3/b3-2+.

What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?

(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine has a molecular weight of 246.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 107898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107898810 — identifiers, structure, computed properties (public domain)

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