1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine

C₁₂H₁₄BrNO — CID 112620121

About 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine

1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine (PubChem CID 112620121) has the molecular formula C₁₂H₁₄BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
• PubChem CID: 112620121
• Molecular Formula: C₁₂H₁₄BrNO
• Molecular Weight: 268.15 g/mol
• Exact Mass: 267.03
• IUPAC Name: 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
• SMILES: C#CCOc1c(C)cc(Br)cc1CNC
• InChI: InChI=1S/C12H14BrNO/c1-4-5-15-12-9(2)6-11(13)7-10(12)8-14-3/h1,6-7,14H,5,8H2,2-3H3
• InChIKey: BTOPOQHQUXPLSC-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.15
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?

The IUPAC name of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine (CID 112620121) is 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine.

What is the SMILES notation for 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?

The canonical SMILES for 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine is C#CCOc1c(C)cc(Br)cc1CNC.

What is the InChIKey of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?

The InChIKey is BTOPOQHQUXPLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-4-5-15-12-9(2)6-11(13)7-10(12)8-14-3/h1,6-7,14H,5,8H2,2-3H3.

What are the key properties of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?

1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine has a molecular weight of 268.15 g/mol, XLogP of 2.49, 4 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-prop-2-ynoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 112620121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112620121 — identifiers, structure, computed properties (public domain)

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