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

C12H16FN3O — CID 63285622

IUPAC3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(F)c1N
InChIInChI=1S/C12H16FN3O/c1-17-9-8-16(7-3-6-14)11-5-2-4-10(13)12(11)15/h2,4-5H,3,7-9,15H2,1H3
InChIKeyHHHUOXBJZXIKON-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.77
Rot. Bonds6

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

3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 63285622) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID63285622
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(F)c1N
InChIInChI=1S/C12H16FN3O/c1-17-9-8-16(7-3-6-14)11-5-2-4-10(13)12(11)15/h2,4-5H,3,7-9,15H2,1H3
InChIKeyHHHUOXBJZXIKON-UHFFFAOYSA-N
XLogP1.77
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 63285199
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
CID 115507514
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]benzamide
CID 55221201

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile (CID 63285622) is 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1cccc(F)c1N.
What is the InChIKey of 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is HHHUOXBJZXIKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-17-9-8-16(7-3-6-14)11-5-2-4-10(13)12(11)15/h2,4-5H,3,7-9,15H2,1H3.
What are the key properties of 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile?
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 237.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 63285622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).