2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C₁₂H₁₅BrN₄O — CID 62119001

About 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 62119001) has the molecular formula C₁₂H₁₅BrN₄O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
• PubChem CID: 62119001
• Molecular Formula: C₁₂H₁₅BrN₄O
• Molecular Weight: 311.18 g/mol
• Exact Mass: 310.04
• IUPAC Name: 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
• SMILES: Cn1cnnc1CNCCOc1cccc(Br)c1
• InChI: InChI=1S/C12H15BrN4O/c1-17-9-15-16-12(17)8-14-5-6-18-11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3
• InChIKey: NRJPFVCLCXMFRB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.18
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?

The IUPAC name of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 62119001) is 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

What is the SMILES notation for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?

The canonical SMILES for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cn1cnnc1CNCCOc1cccc(Br)c1.

What is the InChIKey of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?

The InChIKey is NRJPFVCLCXMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-17-9-15-16-12(17)8-14-5-6-18-11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3.

What are the key properties of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?

2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 311.18 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 62119001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62119001 — identifiers, structure, computed properties (public domain)

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