2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium

C23H31FNO2+ — CID 7118786

IUPAC2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO2/c1-3-22(2)17-23(13-15-27-22,19-8-10-20(24)11-9-19)12-14-25-16-18-6-4-5-7-21(18)26/h4-11,25-26H,3,12-17H2,1-2H3/p+1/t22-,23-/m0/s1
InChIKeyGNRUCBIEUBRFDK-GOTSBHOMSA-O
MW372.50 g/mol
LogP3.90
Rot. Bonds7

About 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium

2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium (PubChem CID 7118786) has the molecular formula C23H31FNO2+ and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
PubChem CID7118786
Molecular FormulaC23H31FNO2+
Molecular Weight372.50 g/mol
Exact Mass372.23
IUPAC Name2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO2/c1-3-22(2)17-23(13-15-27-22,19-8-10-20(24)11-9-19)12-14-25-16-18-6-4-5-7-21(18)26/h4-11,25-26H,3,12-17H2,1-2H3/p+1/t22-,23-/m0/s1
InChIKeyGNRUCBIEUBRFDK-GOTSBHOMSA-O
XLogP3.90
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787
2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7098347
2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7375796
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
2-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
CID 5345976
benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium?
The IUPAC name of 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium (CID 7118786) is 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium.
What is the SMILES notation for 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium?
The canonical SMILES for 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium is CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium?
The InChIKey is GNRUCBIEUBRFDK-GOTSBHOMSA-O. The full InChI is InChI=1S/C23H30FNO2/c1-3-22(2)17-23(13-15-27-22,19-8-10-20(24)11-9-19)12-14-25-16-18-6-4-5-7-21(18)26/h4-11,25-26H,3,12-17H2,1-2H3/p+1/t22-,23-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium?
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium has a molecular weight of 372.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium is sourced from PubChem (CID 7118786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).