3-(3-amino-4-cyanoanilino)-3-methylbutanamide

C12H16N4O — CID 106095552

IUPAC3-(3-amino-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C12H16N4O/c1-12(2,6-11(15)17)16-9-4-3-8(7-13)10(14)5-9/h3-5,16H,6,14H2,1-2H3,(H2,15,17)
InChIKeyARARMFUWCYJETQ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.21
Rot. Bonds4

About 3-(3-amino-4-cyanoanilino)-3-methylbutanamide

3-(3-amino-4-cyanoanilino)-3-methylbutanamide (PubChem CID 106095552) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(3-amino-4-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(3-amino-4-cyanoanilino)-3-methylbutanamide
PubChem CID106095552
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(3-amino-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C12H16N4O/c1-12(2,6-11(15)17)16-9-4-3-8(7-13)10(14)5-9/h3-5,16H,6,14H2,1-2H3,(H2,15,17)
InChIKeyARARMFUWCYJETQ-UHFFFAOYSA-N
XLogP1.21
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.21
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-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
3-(5-chloro-2-cyanoanilino)-3-methylbutanamide
CID 114142911
2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 114008231
2-(3-amino-4-cyanoanilino)ethylurea
CID 83116890
3-(2-cyano-6-methylanilino)-3-methylbutanamide
CID 106096700
3-amino-N-(3,4-dicyanophenyl)-3-methylbutanamide
CID 107790582
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 114149087
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097168
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
CID 81277441
2-amino-4-(octylamino)benzonitrile
CID 115566143
2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile
CID 107411184

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 3-(3-amino-4-cyanoanilino)-3-methylbutanamide (CID 106095552) is 3-(3-amino-4-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(3-amino-4-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 3-(3-amino-4-cyanoanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc(C#N)c(N)c1.
What is the InChIKey of 3-(3-amino-4-cyanoanilino)-3-methylbutanamide?
The InChIKey is ARARMFUWCYJETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-12(2,6-11(15)17)16-9-4-3-8(7-13)10(14)5-9/h3-5,16H,6,14H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-amino-4-cyanoanilino)-3-methylbutanamide?
3-(3-amino-4-cyanoanilino)-3-methylbutanamide has a molecular weight of 232.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 106095552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).