3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile

C15H17FN2O — CID 79710922

IUPAC3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C15H17FN2O/c1-12(5-6-17)18(2)11-14-8-13(4-3-7-19)9-15(16)10-14/h8-10,12,19H,5,7,11H2,1-2H3
InChIKeyINSBWWSXSFWNSS-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.90
Rot. Bonds4

About 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile

3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile (PubChem CID 79710922) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
PubChem CID79710922
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C15H17FN2O/c1-12(5-6-17)18(2)11-14-8-13(4-3-7-19)9-15(16)10-14/h8-10,12,19H,5,7,11H2,1-2H3
InChIKeyINSBWWSXSFWNSS-UHFFFAOYSA-N
XLogP1.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[Benzyl(propan-2-yl)amino]but-2-yn-1-ol
CID 2054627
4-[Benzyl(isopropyl)amino]-2-butyn-1-ol hydrochloride
CID 2835458
5-[Benzyl(propan-2-yl)amino]pent-3-yn-2-ol
CID 2835460
4-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]butanenitrile
CID 72115585
[Benzyl(2-hydroxyethyl)amino](4-fluorophenyl)acetonitrile
CID 9838744
2-(4-Fluorophenyl)-2-[2-hydroxyethyl(1-phenylethyl)amino]acetonitrile
CID 23290141
2-[(2-Fluoro-benzyl)-isopropyl-amino]-ethanol
CID 60690948
1-[Cyclopentyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 67487858
2-(4-fluorophenyl)-2-[2-hydroxyethyl-[(1S)-1-phenylethyl]amino]acetonitrile
CID 70298241
2-Fluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 103766617
2-[Benzyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)acetonitrile
CID 141989984
2-[Benzyl(2-hydroxyethyl)amino]-5-(4-fluorophenyl)pentanenitrile
CID 141989990

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile?
The IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile (CID 79710922) is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile?
The InChIKey is INSBWWSXSFWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-12(5-6-17)18(2)11-14-8-13(4-3-7-19)9-15(16)10-14/h8-10,12,19H,5,7,11H2,1-2H3.
What are the key properties of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile?
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile has a molecular weight of 260.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 79710922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).