2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine

C22H36FNO — CID 7707918

About 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine

2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 7707918) has the molecular formula C22H36FNO and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
• PubChem CID: 7707918
• Molecular Formula: C22H36FNO
• Molecular Weight: 349.53 g/mol
• Exact Mass: 349.28
• IUPAC Name: 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
• SMILES: CC[C@]1(C)C[C@@](CCNCc2ccccc2F)(CCC(C)C)CCO1
• InChI: InChI=1S/C22H36FNO/c1-5-21(4)17-22(13-15-25-21,11-10-18(2)3)12-14-24-16-19-8-6-7-9-20(19)23/h6-9,18,24H,5,10-17H2,1-4H3/t21-,22-/m1/s1
• InChIKey: NXENPVBYWWLXGA-FGZHOGPDSA-N
• XLogP: 5.71
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.53
LogP ≤ 5	5.71
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 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?

The IUPAC name of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine (CID 7707918) is 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine.

What is the SMILES notation for 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?

The canonical SMILES for 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine is CC[C@]1(C)C[C@@](CCNCc2ccccc2F)(CCC(C)C)CCO1.

What is the InChIKey of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?

The InChIKey is NXENPVBYWWLXGA-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H36FNO/c1-5-21(4)17-22(13-15-25-21,11-10-18(2)3)12-14-24-16-19-8-6-7-9-20(19)23/h6-9,18,24H,5,10-17H2,1-4H3/t21-,22-/m1/s1.

What are the key properties of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?

2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 349.53 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 7707918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).