3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile

C16H19FN2O — CID 79710530

IUPAC3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H19FN2O/c1-13(10-18)11-19(2)12-15-7-14(5-3-4-6-20)8-16(17)9-15/h7-9,13,20H,4,6,11-12H2,1-2H3
InChIKeyMOJFSEOCUXCPTR-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.15
Rot. Bonds5

About 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile

3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile (PubChem CID 79710530) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
PubChem CID79710530
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H19FN2O/c1-13(10-18)11-19(2)12-15-7-14(5-3-4-6-20)8-16(17)9-15/h7-9,13,20H,4,6,11-12H2,1-2H3
InChIKeyMOJFSEOCUXCPTR-UHFFFAOYSA-N
XLogP2.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.15
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-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile (CID 79710530) is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is MOJFSEOCUXCPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-13(10-18)11-19(2)12-15-7-14(5-3-4-6-20)8-16(17)9-15/h7-9,13,20H,4,6,11-12H2,1-2H3.
What are the key properties of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 274.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 79710530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).