3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile

C12H16FN3O — CID 107259021

IUPAC3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(OC)c(N)cc1F
InChIInChI=1S/C12H16FN3O/c1-3-16(6-4-5-14)11-8-12(17-2)10(15)7-9(11)13/h7-8H,3-4,6,15H2,1-2H3
InChIKeyAFVAWBZVGSNFKU-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.16
Rot. Bonds5

About 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile

3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile (PubChem CID 107259021) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
PubChem CID107259021
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(OC)c(N)cc1F
InChIInChI=1S/C12H16FN3O/c1-3-16(6-4-5-14)11-8-12(17-2)10(15)7-9(11)13/h7-8H,3-4,6,15H2,1-2H3
InChIKeyAFVAWBZVGSNFKU-UHFFFAOYSA-N
XLogP2.16
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
CID 115506795
3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
2-bromo-1-N,1-N-diethyl-5-methoxybenzene-1,4-diamine
CID 169490482
2-fluoro-5-methoxy-1-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,4-diamine
CID 107259012
2-fluoro-5-methoxy-1-N-methyl-1-N-pentan-3-ylbenzene-1,4-diamine
CID 107258820
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile
CID 63594298
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile?
The IUPAC name of 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile (CID 107259021) is 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile.
What is the SMILES notation for 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile?
The canonical SMILES for 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile is CCN(CCC#N)c1cc(OC)c(N)cc1F.
What is the InChIKey of 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile?
The InChIKey is AFVAWBZVGSNFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-3-16(6-4-5-14)11-8-12(17-2)10(15)7-9(11)13/h7-8H,3-4,6,15H2,1-2H3.
What are the key properties of 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile?
3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile has a molecular weight of 237.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile is sourced from PubChem (CID 107259021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).