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

C14H20FN3O — CID 63285543

IUPAC3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(F)c1C(C)N
InChIInChI=1S/C14H20FN3O/c1-11(17)14-12(15)5-3-6-13(14)18(8-4-7-16)9-10-19-2/h3,5-6,11H,4,8-10,17H2,1-2H3
InChIKeyKAGKXQDOOHAMJX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.21
Rot. Bonds7

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

3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 63285543) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID63285543
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(F)c1C(C)N
InChIInChI=1S/C14H20FN3O/c1-11(17)14-12(15)5-3-6-13(14)18(8-4-7-16)9-10-19-2/h3,5-6,11H,4,8-10,17H2,1-2H3
InChIKeyKAGKXQDOOHAMJX-UHFFFAOYSA-N
XLogP2.21
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 63285199
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-[(1S)-1-aminoethyl]-3-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 78935533
3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 55191198
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188889
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-(2-methoxyethyl)anilino]ethanol
CID 104861658
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol
CID 78934634

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile (CID 63285543) is 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1cccc(F)c1C(C)N.
What is the InChIKey of 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is KAGKXQDOOHAMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11(17)14-12(15)5-3-6-13(14)18(8-4-7-16)9-10-19-2/h3,5-6,11H,4,8-10,17H2,1-2H3.
What are the key properties of 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 265.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 63285543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).