1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone

C₁₄H₁₃BrN₂O₂ — CID 116602703

About 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone

1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone (PubChem CID 116602703) has the molecular formula C₁₄H₁₃BrN₂O₂ and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
• PubChem CID: 116602703
• Molecular Formula: C₁₄H₁₃BrN₂O₂
• Molecular Weight: 321.17 g/mol
• Exact Mass: 320.02
• IUPAC Name: 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
• SMILES: COc1ccc(N)c(C(=O)Cc2ccc(Br)cn2)c1
• InChI: InChI=1S/C14H13BrN2O2/c1-19-11-4-5-13(16)12(7-11)14(18)6-10-3-2-9(15)8-17-10/h2-5,7-8H,6,16H2,1H3
• InChIKey: RYTKGFNWSZGRNU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 65.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.17
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone?

The IUPAC name of 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone (CID 116602703) is 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone.

What is the SMILES notation for 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone?

The canonical SMILES for 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone is COc1ccc(N)c(C(=O)Cc2ccc(Br)cn2)c1.

What is the InChIKey of 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone?

The InChIKey is RYTKGFNWSZGRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-19-11-4-5-13(16)12(7-11)14(18)6-10-3-2-9(15)8-17-10/h2-5,7-8H,6,16H2,1H3.

What are the key properties of 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone?

1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone has a molecular weight of 321.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone is sourced from PubChem (CID 116602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116602703 — identifiers, structure, computed properties (public domain)

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