4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile

C16H15FN2O — CID 60879391

IUPAC4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
SMILESCC(N)c1cccc(OCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3
InChIKeySOGBIBVKPGFLIW-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.30
Rot. Bonds4

About 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile

4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 60879391) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
PubChem CID60879391
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
SMILESCC(N)c1cccc(OCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3
InChIKeySOGBIBVKPGFLIW-UHFFFAOYSA-N
XLogP3.30
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879536
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
(1S)-1-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanamine
CID 104894054
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
2-[4-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]propanamide
CID 71996883
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
1-[3-[(3,4-difluorophenyl)methoxy]phenyl]ethanamine
CID 82918244

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile (CID 60879391) is 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile is CC(N)c1cccc(OCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is SOGBIBVKPGFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3.
What are the key properties of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile?
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 60879391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).