2-(4-amino-2-cyanoanilino)-3-methylbutanamide

C12H16N4O — CID 106343969

IUPAC2-(4-amino-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(N)cc1C#N)C(N)=O
InChIInChI=1S/C12H16N4O/c1-7(2)11(12(15)17)16-10-4-3-9(14)5-8(10)6-13/h3-5,7,11,16H,14H2,1-2H3,(H2,15,17)
InChIKeyMQTIWSOJOVHMES-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.06
Rot. Bonds4

About 2-(4-amino-2-cyanoanilino)-3-methylbutanamide

2-(4-amino-2-cyanoanilino)-3-methylbutanamide (PubChem CID 106343969) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-(4-amino-2-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(4-amino-2-cyanoanilino)-3-methylbutanamide
PubChem CID106343969
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-(4-amino-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(N)cc1C#N)C(N)=O
InChIInChI=1S/C12H16N4O/c1-7(2)11(12(15)17)16-10-4-3-9(14)5-8(10)6-13/h3-5,7,11,16H,14H2,1-2H3,(H2,15,17)
InChIKeyMQTIWSOJOVHMES-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 2-(4-amino-2-cyanoanilino)-3-methylbutanamide (CID 106343969) is 2-(4-amino-2-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(4-amino-2-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 2-(4-amino-2-cyanoanilino)-3-methylbutanamide is CC(C)C(Nc1ccc(N)cc1C#N)C(N)=O.
What is the InChIKey of 2-(4-amino-2-cyanoanilino)-3-methylbutanamide?
The InChIKey is MQTIWSOJOVHMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)11(12(15)17)16-10-4-3-9(14)5-8(10)6-13/h3-5,7,11,16H,14H2,1-2H3,(H2,15,17).
What are the key properties of 2-(4-amino-2-cyanoanilino)-3-methylbutanamide?
2-(4-amino-2-cyanoanilino)-3-methylbutanamide 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 2-(4-amino-2-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 106343969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).