3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol

C17H24FNO2 — CID 79698656

IUPAC3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCCN(Cc1cc(F)cc(C#CCO)c1)CC(C)C
InChIInChI=1S/C17H24FNO2/c1-14(2)12-19(6-8-21-3)13-16-9-15(5-4-7-20)10-17(18)11-16/h9-11,14,20H,6-8,12-13H2,1-3H3
InChIKeyLWWUDUOTKGBKQE-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.27
Rot. Bonds7

About 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79698656) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID79698656
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCCN(Cc1cc(F)cc(C#CCO)c1)CC(C)C
InChIInChI=1S/C17H24FNO2/c1-14(2)12-19(6-8-21-3)13-16-9-15(5-4-7-20)10-17(18)11-16/h9-11,14,20H,6-8,12-13H2,1-3H3
InChIKeyLWWUDUOTKGBKQE-UHFFFAOYSA-N
XLogP2.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 79698656) is 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol is COCCN(Cc1cc(F)cc(C#CCO)c1)CC(C)C.
What is the InChIKey of 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is LWWUDUOTKGBKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-14(2)12-19(6-8-21-3)13-16-9-15(5-4-7-20)10-17(18)11-16/h9-11,14,20H,6-8,12-13H2,1-3H3.
What are the key properties of 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 293.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79698656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).