3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide

C12H16N4O — CID 106275070

IUPAC3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(C#N)c(N)c1)C(N)=O
InChIInChI=1S/C12H16N4O/c1-12(2,11(15)17)7-16-9-4-3-8(6-13)10(14)5-9/h3-5,16H,7,14H2,1-2H3,(H2,15,17)
InChIKeyYTTVHJLAYDLLHO-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.06
Rot. Bonds4

About 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide

3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide (PubChem CID 106275070) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
PubChem CID106275070
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(C#N)c(N)c1)C(N)=O
InChIInChI=1S/C12H16N4O/c1-12(2,11(15)17)7-16-9-4-3-8(6-13)10(14)5-9/h3-5,16H,7,14H2,1-2H3,(H2,15,17)
InChIKeyYTTVHJLAYDLLHO-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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)-3-methylbutanamide
CID 106095552
2-(3-amino-4-cyanoanilino)ethylurea
CID 83116890
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 114149087
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366
2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 114008231
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-amino-4-(octylamino)benzonitrile
CID 115566143
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839
3-[(3-cyanoquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 103736415

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide?
The IUPAC name of 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide (CID 106275070) is 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide is CC(C)(CNc1ccc(C#N)c(N)c1)C(N)=O.
What is the InChIKey of 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide?
The InChIKey is YTTVHJLAYDLLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-12(2,11(15)17)7-16-9-4-3-8(6-13)10(14)5-9/h3-5,16H,7,14H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide?
3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide has a molecular weight of 232.29 g/mol, XLogP of 1.06, 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 106275070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).