N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine

C₁₅H₂₂BrFN₂ — CID 103866095

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine

N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine (PubChem CID 103866095) has the molecular formula C₁₅H₂₂BrFN₂ and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine.

Molecular Properties

• Compound Name: N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
• PubChem CID: 103866095
• Molecular Formula: C₁₅H₂₂BrFN₂
• Molecular Weight: 329.26 g/mol
• Exact Mass: 328.10
• IUPAC Name: N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
• SMILES: CC1CCN(CCNCc2cc(F)ccc2Br)CC1
• InChI: InChI=1S/C15H22BrFN2/c1-12-4-7-19(8-5-12)9-6-18-11-13-10-14(17)2-3-15(13)16/h2-3,10,12,18H,4-9,11H2,1H3
• InChIKey: GLOWGDDZIXZJQE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.26
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine?

The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine (CID 103866095) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine.

What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine?

The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine is CC1CCN(CCNCc2cc(F)ccc2Br)CC1.

What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine?

The InChIKey is GLOWGDDZIXZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-12-4-7-19(8-5-12)9-6-18-11-13-10-14(17)2-3-15(13)16/h2-3,10,12,18H,4-9,11H2,1H3.

What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine?

N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine has a molecular weight of 329.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 103866095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103866095 — identifiers, structure, computed properties (public domain)

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