N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine

C₁₆H₁₈INO — CID 79167101

About N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine

N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine (PubChem CID 79167101) has the molecular formula C₁₆H₁₈INO and a molecular weight of 367.23 g/mol. Its IUPAC name is N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine
• PubChem CID: 79167101
• Molecular Formula: C₁₆H₁₈INO
• Molecular Weight: 367.23 g/mol
• Exact Mass: 367.04
• IUPAC Name: N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine
• SMILES: CCNC(C)c1cccc(Oc2ccccc2I)c1
• InChI: InChI=1S/C16H18INO/c1-3-18-12(2)13-7-6-8-14(11-13)19-16-10-5-4-9-15(16)17/h4-12,18H,3H2,1-2H3
• InChIKey: QSOOWAPPOVCZRU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 21.26 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	367.23
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine?

The IUPAC name of N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine (CID 79167101) is N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine.

What is the SMILES notation for N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine?

The canonical SMILES for N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine is CCNC(C)c1cccc(Oc2ccccc2I)c1.

What is the InChIKey of N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine?

The InChIKey is QSOOWAPPOVCZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO/c1-3-18-12(2)13-7-6-8-14(11-13)19-16-10-5-4-9-15(16)17/h4-12,18H,3H2,1-2H3.

What are the key properties of N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine?

N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine has a molecular weight of 367.23 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine is sourced from PubChem (CID 79167101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79167101 — identifiers, structure, computed properties (public domain)

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