1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol

C14H18FNO2 — CID 79710757

IUPAC1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C14H18FNO2/c1-11(18)9-16(2)10-13-6-12(4-3-5-17)7-14(15)8-13/h6-8,11,17-18H,5,9-10H2,1-2H3
InChIKeyFXPUZCVSWHETGN-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.98
Rot. Bonds4

About 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol

1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol (PubChem CID 79710757) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
PubChem CID79710757
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C14H18FNO2/c1-11(18)9-16(2)10-13-6-12(4-3-5-17)7-14(15)8-13/h6-8,11,17-18H,5,9-10H2,1-2H3
InChIKeyFXPUZCVSWHETGN-UHFFFAOYSA-N
XLogP0.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79710682
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79710028
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
CID 79710922
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79710306
3-[3-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709774
3-[3-fluoro-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79698656
3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698941
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698117
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
3-[3-fluoro-5-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79698357

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol?
The IUPAC name of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol (CID 79710757) is 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol is CC(O)CN(C)Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol?
The InChIKey is FXPUZCVSWHETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(18)9-16(2)10-13-6-12(4-3-5-17)7-14(15)8-13/h6-8,11,17-18H,5,9-10H2,1-2H3.
What are the key properties of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol?
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol has a molecular weight of 251.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 79710757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).