2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol

C23H30FNO2 — CID 7118787

IUPAC2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
SMILESCC[C@@]1(C)C[C@@](CCNCc2ccccc2O)(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/t22-,23-/m0/s1
InChIKeyGNRUCBIEUBRFDK-GOTSBHOMSA-N
MW371.50 g/mol
LogP4.93
Rot. Bonds7

About 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol

2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol (PubChem CID 7118787) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
PubChem CID7118787
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
SMILESCC[C@@]1(C)C[C@@](CCNCc2ccccc2O)(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/t22-,23-/m0/s1
InChIKeyGNRUCBIEUBRFDK-GOTSBHOMSA-N
XLogP4.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]-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-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
CID 5345976
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7098347
2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 7707918

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol (CID 7118787) is 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol is CC[C@@]1(C)C[C@@](CCNCc2ccccc2O)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The InChIKey is GNRUCBIEUBRFDK-GOTSBHOMSA-N. 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/t22-,23-/m0/s1.
What are the key properties of 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol has a molecular weight of 371.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol is sourced from PubChem (CID 7118787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).