3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide

C12H16N4O — CID 106914203

IUPAC3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H16N4O/c1-15-12(17)5-6-16(2)10-3-4-11(14)9(7-10)8-13/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyZNOHBUSCNYVRQF-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.71
Rot. Bonds4

About 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide

3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide (PubChem CID 106914203) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide
PubChem CID106914203
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H16N4O/c1-15-12(17)5-6-16(2)10-3-4-11(14)9(7-10)8-13/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyZNOHBUSCNYVRQF-UHFFFAOYSA-N
XLogP0.71
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-cyano-4-pyridinyl)-methylamino]-N-methylpropanamide
CID 106915466
3-[(5-amino-6-cyano-2-pyridinyl)-methylamino]-N-methylpropanamide
CID 106914232
2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
CID 115499206
3-[(5-amino-3-cyano-2-pyridinyl)-methylamino]-N-methylpropanamide
CID 106914216
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
3-[4-(aminomethyl)-3-fluoro-N-methylanilino]-N-methylpropanamide
CID 106914418
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
3-[(4-cyanopyridazin-3-yl)-methylamino]-N-methylpropanamide
CID 106915460
3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
4-amino-3-cyano-N-methylbenzamide
CID 68880969
4-amino-3-fluoro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913755

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide?
The IUPAC name of 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide (CID 106914203) is 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide?
The canonical SMILES for 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide is CNC(=O)CCN(C)c1ccc(N)c(C#N)c1.
What is the InChIKey of 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide?
The InChIKey is ZNOHBUSCNYVRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-15-12(17)5-6-16(2)10-3-4-11(14)9(7-10)8-13/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide?
3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide has a molecular weight of 232.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide is sourced from PubChem (CID 106914203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).