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

C22H37FNO+ — CID 7707917

IUPAC2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2F)(CCC(C)C)CCO1
InChIInChI=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/p+1/t21-,22-/m1/s1
InChIKeyNXENPVBYWWLXGA-FGZHOGPDSA-O
MW350.54 g/mol
LogP4.68
Rot. Bonds9

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

2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium (PubChem CID 7707917) has the molecular formula C22H37FNO+ and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium
PubChem CID7707917
Molecular FormulaC22H37FNO+
Molecular Weight350.54 g/mol
Exact Mass350.29
IUPAC Name2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2F)(CCC(C)C)CCO1
InChIInChI=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/p+1/t21-,22-/m1/s1
InChIKeyNXENPVBYWWLXGA-FGZHOGPDSA-O
XLogP4.68
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium with MolForge

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Related Compounds

2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 7707918
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
CID 7707875
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 7088544
2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 7091208
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
4-[(2-chloro-3-fluorophenyl)methyl]-2-ethyl-2-methyloxan-4-ol
CID 112653071
benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
CID 7707403
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
CID 7707397
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium (CID 7707917) is 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium is CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2F)(CCC(C)C)CCO1.
What is the InChIKey of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium?
The InChIKey is NXENPVBYWWLXGA-FGZHOGPDSA-O. 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/p+1/t21-,22-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium?
2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium has a molecular weight of 350.54 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 1 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]ethyl-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 7707917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).