Bifemelane

C₁₈H₂₃NO — CID 2377

About Bifemelane

Bifemelane (PubChem CID 2377) has the molecular formula C₁₈H₂₃NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: Bifemelane
• PubChem CID: 2377
• Molecular Formula: C₁₈H₂₃NO
• Molecular Weight: 269.39 g/mol
• Exact Mass: 269.18
• IUPAC Name: 4-(2-benzylphenoxy)-N-methylbutan-1-amine
• SMILES: CNCCCCOc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
• InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.39
LogP ≤ 5	3.66
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 Bifemelane?

The IUPAC name of Bifemelane (CID 2377) is 4-(2-benzylphenoxy)-N-methylbutan-1-amine.

What is the SMILES notation for Bifemelane?

The canonical SMILES for Bifemelane is CNCCCCOc1ccccc1Cc1ccccc1.

What is the InChIKey of Bifemelane?

The InChIKey is QSQQPMHPCBLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3.

What are the key properties of Bifemelane?

Bifemelane has a molecular weight of 269.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bifemelane is sourced from PubChem (CID 2377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2377 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 369 — approved-drug record (CC BY-SA 4.0)

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