Ethyl N-(cyanomethyl)-N-(4-methylphenyl)-beta-alaninate
Basic information
- CAS
4686-30-0- Standard SMILES
CCOC(=O)CCN(CC#N)c1ccc(C)cc1- InChIKey
REJVJUUSEKNQAV-UHFFFAOYSA-N- Molecular formula
- C14H18N2O2
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.13682782
Names & identifiers
- Preferred name
- Ethyl N-(cyanomethyl)-N-(4-methylphenyl)-beta-alaninate
- IUPAC
- ethyl 3-[N-(cyanomethyl)-4-methylanilino]propanoate
Names & synonyms
DTXSID701182549Ethyl N-(cyanomethyl)-N-(4-methylphenyl)-beta-alaninatePropionic acid, 3-[N-(cyanomethyl)-p-toluidino]-, ethyl ester4686-30-0
Database identifiers
- CAS
4686-30-0- PubChem CID
- 165352575
- DTXSID
DTXSID701182549
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 300
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Compound notes
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