1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine

C₁₅H₂₄FNO — CID 114209334

About 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine

1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine (PubChem CID 114209334) has the molecular formula C₁₅H₂₄FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

• Compound Name: 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
• PubChem CID: 114209334
• Molecular Formula: C₁₅H₂₄FNO
• Molecular Weight: 253.36 g/mol
• Exact Mass: 253.18
• IUPAC Name: 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
• SMILES: CC(N)c1ccc(OCCCC(C)(C)C)c(F)c1
• InChI: InChI=1S/C15H24FNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3
• InChIKey: NCADJDVZVFEZJN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.36
LogP ≤ 5	4.05
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 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?

The IUPAC name of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine (CID 114209334) is 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine.

What is the SMILES notation for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?

The canonical SMILES for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine is CC(N)c1ccc(OCCCC(C)(C)C)c(F)c1.

What is the InChIKey of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?

The InChIKey is NCADJDVZVFEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3.

What are the key properties of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?

1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine has a molecular weight of 253.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 114209334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114209334 — identifiers, structure, computed properties (public domain)

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