Basic information
- Standard SMILES
COC(=O)c1ccc(C#Cc2c(C)cccc2C)c(N)c1- InChIKey
KQSCVKQTVHAYOE-UHFFFAOYSA-N- Molecular formula
- C18H17NO2
- Average molar mass
- 279.3 g/mol
- Monoisotopic mass
- 279.12592879
Names & identifiers
- Preferred name
- Methyl 3-amino-4-(2,6-dimethylphenylethynyl)-benzoate
- IUPAC
- methyl 3-amino-4-[2-(2,6-dimethylphenyl)ethynyl]benzoate
Names & synonyms
SCHEMBL1250711KQSCVKQTVHAYOE-UHFFFAOYSA-Nmethyl 3-amino-4-(2,6-dimethylphenylethynyl)-benzoate
Database identifiers
- PubChem CID
- 66965741
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 423
Related reactions
2 records
Compound notes
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