3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide

C14H20N4O — CID 104717058

IUPAC3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNc1cccc(C#N)c1N
InChIInChI=1S/C14H20N4O/c1-14(2,3)18-12(19)7-8-17-11-6-4-5-10(9-15)13(11)16/h4-6,17H,7-8,16H2,1-3H3,(H,18,19)
InChIKeyIRINKPISURWMBY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide

3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide (PubChem CID 104717058) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
PubChem CID104717058
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNc1cccc(C#N)c1N
InChIInChI=1S/C14H20N4O/c1-14(2,3)18-12(19)7-8-17-11-6-4-5-10(9-15)13(11)16/h4-6,17H,7-8,16H2,1-3H3,(H,18,19)
InChIKeyIRINKPISURWMBY-UHFFFAOYSA-N
XLogP1.86
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.86
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-methylpropanamide
CID 104716594
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
N-tert-butyl-3-(2-ethylanilino)propanamide
CID 109031330
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
CID 114133065
3-(2-cyanoanilino)-N-(2,3-dimethylphenyl)propanamide
CID 109036006
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
N-tert-butyl-3-(2,6-dimethylanilino)propanamide
CID 109031328

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide?
The IUPAC name of 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide (CID 104717058) is 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide.
What is the SMILES notation for 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide?
The canonical SMILES for 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCNc1cccc(C#N)c1N.
What is the InChIKey of 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide?
The InChIKey is IRINKPISURWMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,3)18-12(19)7-8-17-11-6-4-5-10(9-15)13(11)16/h4-6,17H,7-8,16H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide?
3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide has a molecular weight of 260.34 g/mol, XLogP of 1.86, 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-tert-butylpropanamide is sourced from PubChem (CID 104717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).