Methyl 3-amino-3-(2,4-dimethylphenyl)propanoate
Basic information
- CAS
827034-71-9- Standard SMILES
COC(=O)CC(N)c1ccc(C)cc1C- InChIKey
DVOQYEQMVYMSJH-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
Names & identifiers
- Preferred name
- Methyl 3-amino-3-(2,4-dimethylphenyl)propanoate
- IUPAC
- methyl 3-amino-3-(2,4-dimethylphenyl)propanoate
- English name
- Benzenepropanoic acid, ba-amino-2,4-dimethyl-, methyl ester (9CI)
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
methyl 3-amino-3-(2,4-dimethylphenyl)propanoate827034-71-9STK082807AKOS005392548NCGC00338612-01AB01331588-02EN300-9128986Benzenepropanoic acid, β-amino-2,4-dimethyl-, methyl esterBenzenepropanoicacid,bta-amino-2,4-dimethyl-,methylester(9CI)Benzenepropanoic acid, ba-amino-2,4-dimethyl-, methyl ester (9CI)
Database identifiers
- CAS
827034-71-9
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Boiling point
- 321.7 · 321.7±30.0 °C(Predicted)
- Density
- 1.058 · 1.058±0.06 g/cm3(Predicted)
- pka
- 8.02 · 8.02±0.10(Predicted)
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Compound notes
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