1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine

C₁₈H₃₁NO₂ — CID 43127460

About 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine

1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine (PubChem CID 43127460) has the molecular formula C₁₈H₃₁NO₂ and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine.

Molecular Properties

• Compound Name: 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine
• PubChem CID: 43127460
• Molecular Formula: C₁₈H₃₁NO₂
• Molecular Weight: 293.45 g/mol
• Exact Mass: 293.24
• IUPAC Name: 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine
• SMILES: CCCCCCC(C)OCC(N)c1ccccc1OCC
• InChI: InChI=1S/C18H31NO2/c1-4-6-7-8-11-15(3)21-14-17(19)16-12-9-10-13-18(16)20-5-2/h9-10,12-13,15,17H,4-8,11,14,19H2,1-3H3
• InChIKey: GBMJUHYIGUTOFF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine?

The IUPAC name of 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine (CID 43127460) is 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine.

What is the SMILES notation for 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine?

The canonical SMILES for 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine is CCCCCCC(C)OCC(N)c1ccccc1OCC.

What is the InChIKey of 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine?

The InChIKey is GBMJUHYIGUTOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-6-7-8-11-15(3)21-14-17(19)16-12-9-10-13-18(16)20-5-2/h9-10,12-13,15,17H,4-8,11,14,19H2,1-3H3.

What are the key properties of 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine?

1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine has a molecular weight of 293.45 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyphenyl)-2-octan-2-yloxyethanamine is sourced from PubChem (CID 43127460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43127460 — identifiers, structure, computed properties (public domain)

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