3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile

C17H17FN2O — CID 60918789

IUPAC3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(C(C)NCc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C17H17FN2O/c1-12(16-7-6-15(21-2)9-17(16)18)20-11-14-5-3-4-13(8-14)10-19/h3-9,12,20H,11H2,1-2H3
InChIKeyQKUHAHYQZAJLKM-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.56
Rot. Bonds5

About 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile

3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile (PubChem CID 60918789) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile
PubChem CID60918789
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(C(C)NCc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C17H17FN2O/c1-12(16-7-6-15(21-2)9-17(16)18)20-11-14-5-3-4-13(8-14)10-19/h3-9,12,20H,11H2,1-2H3
InChIKeyQKUHAHYQZAJLKM-UHFFFAOYSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-fluoro-4-[1-[(3-methoxyphenyl)methylamino]ethyl]phenol
CID 107714930
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
1-(2,3-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 103878320
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
(2S)-1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906609
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile (CID 60918789) is 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile is COc1ccc(C(C)NCc2cccc(C#N)c2)c(F)c1.
What is the InChIKey of 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is QKUHAHYQZAJLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(16-7-6-15(21-2)9-17(16)18)20-11-14-5-3-4-13(8-14)10-19/h3-9,12,20H,11H2,1-2H3.
What are the key properties of 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile?
3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 60918789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).