3-(2-amino-3-cyanoanilino)-N-methylpropanamide

C11H14N4O — CID 104716594

IUPAC3-(2-amino-3-cyanoanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1cccc(C#N)c1N
InChIInChI=1S/C11H14N4O/c1-14-10(16)5-6-15-9-4-2-3-8(7-12)11(9)13/h2-4,15H,5-6,13H2,1H3,(H,14,16)
InChIKeyYAXBMASSMZGFGW-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.69
Rot. Bonds4

About 3-(2-amino-3-cyanoanilino)-N-methylpropanamide

3-(2-amino-3-cyanoanilino)-N-methylpropanamide (PubChem CID 104716594) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(2-amino-3-cyanoanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2-amino-3-cyanoanilino)-N-methylpropanamide
PubChem CID104716594
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-(2-amino-3-cyanoanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1cccc(C#N)c1N
InChIInChI=1S/C11H14N4O/c1-14-10(16)5-6-15-9-4-2-3-8(7-12)11(9)13/h2-4,15H,5-6,13H2,1H3,(H,14,16)
InChIKeyYAXBMASSMZGFGW-UHFFFAOYSA-N
XLogP0.69
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
CID 104717058
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
CID 114133065
3-(2-cyanoanilino)-N-(2,3-dimethylphenyl)propanamide
CID 109036006
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-cyanoanilino)-N-methylpropanamide?
The IUPAC name of 3-(2-amino-3-cyanoanilino)-N-methylpropanamide (CID 104716594) is 3-(2-amino-3-cyanoanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(2-amino-3-cyanoanilino)-N-methylpropanamide?
The canonical SMILES for 3-(2-amino-3-cyanoanilino)-N-methylpropanamide is CNC(=O)CCNc1cccc(C#N)c1N.
What is the InChIKey of 3-(2-amino-3-cyanoanilino)-N-methylpropanamide?
The InChIKey is YAXBMASSMZGFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-14-10(16)5-6-15-9-4-2-3-8(7-12)11(9)13/h2-4,15H,5-6,13H2,1H3,(H,14,16).
What are the key properties of 3-(2-amino-3-cyanoanilino)-N-methylpropanamide?
3-(2-amino-3-cyanoanilino)-N-methylpropanamide has a molecular weight of 218.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-cyanoanilino)-N-methylpropanamide is sourced from PubChem (CID 104716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).