3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile

C15H22FN3O — CID 63285199

IUPAC3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
SMILESCNC(C)c1c(F)cccc1N(CCC#N)CCOC
InChIInChI=1S/C15H22FN3O/c1-12(18-2)15-13(16)6-4-7-14(15)19(9-5-8-17)10-11-20-3/h4,6-7,12,18H,5,9-11H2,1-3H3
InChIKeyBBPPRAGUHDXYQW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.47
Rot. Bonds8

About 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile

3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile (PubChem CID 63285199) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
PubChem CID63285199
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
SMILESCNC(C)c1c(F)cccc1N(CCC#N)CCOC
InChIInChI=1S/C15H22FN3O/c1-12(18-2)15-13(16)6-4-7-14(15)19(9-5-8-17)10-11-20-3/h4,6-7,12,18H,5,9-11H2,1-3H3
InChIKeyBBPPRAGUHDXYQW-UHFFFAOYSA-N
XLogP2.47
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile (CID 63285199) is 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile is CNC(C)c1c(F)cccc1N(CCC#N)CCOC.
What is the InChIKey of 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The InChIKey is BBPPRAGUHDXYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-12(18-2)15-13(16)6-4-7-14(15)19(9-5-8-17)10-11-20-3/h4,6-7,12,18H,5,9-11H2,1-3H3.
What are the key properties of 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile?
3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile has a molecular weight of 279.36 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile is sourced from PubChem (CID 63285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).