4-bromo-1-ethylcyclohexa-2,4-dien-1-amine

C₈H₁₂BrN — CID 142788268

About 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine

4-bromo-1-ethylcyclohexa-2,4-dien-1-amine (PubChem CID 142788268) has the molecular formula C₈H₁₂BrN and a molecular weight of 202.09 g/mol. Its IUPAC name is 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine
• PubChem CID: 142788268
• Molecular Formula: C₈H₁₂BrN
• Molecular Weight: 202.09 g/mol
• Exact Mass: 201.02
• IUPAC Name: 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine
• SMILES: CCC1(N)C=CC(Br)=CC1
• InChI: InChI=1S/C8H12BrN/c1-2-8(10)5-3-7(9)4-6-8/h3-5H,2,6,10H2,1H3
• InChIKey: UULXGWKZVOZZLZ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.09
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine?

The IUPAC name of 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine (CID 142788268) is 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine.

What is the SMILES notation for 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine?

The canonical SMILES for 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine is CCC1(N)C=CC(Br)=CC1.

What is the InChIKey of 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine?

The InChIKey is UULXGWKZVOZZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN/c1-2-8(10)5-3-7(9)4-6-8/h3-5H,2,6,10H2,1H3.

What are the key properties of 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine?

4-bromo-1-ethylcyclohexa-2,4-dien-1-amine has a molecular weight of 202.09 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-ethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142788268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142788268 — identifiers, structure, computed properties (public domain)

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