4-(4-amino-2,5-dimethylphenyl)but-3-enamide

C12H16N2O — CID 170797935

IUPAC4-(4-amino-2,5-dimethylphenyl)but-3-enamide
SMILESCc1cc(C=CCC(N)=O)c(C)cc1N
InChIInChI=1S/C12H16N2O/c1-8-7-11(13)9(2)6-10(8)4-3-5-12(14)15/h3-4,6-7H,5,13H2,1-2H3,(H2,14,15)
InChIKeyCMBMGZBKIFIQER-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.77
Rot. Bonds3

About 4-(4-amino-2,5-dimethylphenyl)but-3-enamide

4-(4-amino-2,5-dimethylphenyl)but-3-enamide (PubChem CID 170797935) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(4-amino-2,5-dimethylphenyl)but-3-enamide.

Molecular Properties

Compound Name4-(4-amino-2,5-dimethylphenyl)but-3-enamide
PubChem CID170797935
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(4-amino-2,5-dimethylphenyl)but-3-enamide
SMILESCc1cc(C=CCC(N)=O)c(C)cc1N
InChIInChI=1S/C12H16N2O/c1-8-7-11(13)9(2)6-10(8)4-3-5-12(14)15/h3-4,6-7H,5,13H2,1-2H3,(H2,14,15)
InChIKeyCMBMGZBKIFIQER-UHFFFAOYSA-N
XLogP1.77
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-amino-2,5-dimethylphenyl)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,5-dimethylphenyl)but-3-enamide?
The IUPAC name of 4-(4-amino-2,5-dimethylphenyl)but-3-enamide (CID 170797935) is 4-(4-amino-2,5-dimethylphenyl)but-3-enamide.
What is the SMILES notation for 4-(4-amino-2,5-dimethylphenyl)but-3-enamide?
The canonical SMILES for 4-(4-amino-2,5-dimethylphenyl)but-3-enamide is Cc1cc(C=CCC(N)=O)c(C)cc1N.
What is the InChIKey of 4-(4-amino-2,5-dimethylphenyl)but-3-enamide?
The InChIKey is CMBMGZBKIFIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-7-11(13)9(2)6-10(8)4-3-5-12(14)15/h3-4,6-7H,5,13H2,1-2H3,(H2,14,15).
What are the key properties of 4-(4-amino-2,5-dimethylphenyl)but-3-enamide?
4-(4-amino-2,5-dimethylphenyl)but-3-enamide has a molecular weight of 204.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,5-dimethylphenyl)but-3-enamide is sourced from PubChem (CID 170797935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).