3-[(4-Ethylphenyl)methyl-methylazaniumyl]propanoate
Basic information
- CAS
1181590-72-6- Standard SMILES
CCc1ccc(C[NH+](C)CCC(=O)[O-])cc1- InChIKey
NRVFFLDFYUQAOW-UHFFFAOYSA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Names & identifiers
- Preferred name
- 3-[(4-Ethylphenyl)methyl-methylazaniumyl]propanoate
- IUPAC
- 3-[(4-ethylphenyl)methyl-methylazaniumyl]propanoate
Database identifiers
- CAS
1181590-72-6- PubChem CID
- 39244698
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 44.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 204
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Compound notes
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