1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine

C₁₄H₂₀BrNO — CID 114471749

About 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine

1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine (PubChem CID 114471749) has the molecular formula C₁₄H₂₀BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
• PubChem CID: 114471749
• Molecular Formula: C₁₄H₂₀BrNO
• Molecular Weight: 298.22 g/mol
• Exact Mass: 297.07
• IUPAC Name: 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
• SMILES: C=C(C)CCOc1c(C)cc(Br)cc1CNC
• InChI: InChI=1S/C14H20BrNO/c1-10(2)5-6-17-14-11(3)7-13(15)8-12(14)9-16-4/h7-8,16H,1,5-6,9H2,2-4H3
• InChIKey: QNOGDGYNPRWAAD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.22
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?

The IUPAC name of 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine (CID 114471749) is 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?

The canonical SMILES for 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine is C=C(C)CCOc1c(C)cc(Br)cc1CNC.

What is the InChIKey of 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?

The InChIKey is QNOGDGYNPRWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(2)5-6-17-14-11(3)7-13(15)8-12(14)9-16-4/h7-8,16H,1,5-6,9H2,2-4H3.

What are the key properties of 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?

1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine has a molecular weight of 298.22 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114471749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114471749 — identifiers, structure, computed properties (public domain)

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