1-Ethyl-3-methyl-3,4-dihydroisoquinoline-3-carboxylic acid
Basic information
- CAS
803633-81-0- Standard SMILES
CCC1=NC(C)(C(=O)O)Cc2ccccc21- InChIKey
TVYGSNHPABSXAA-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- 1-Ethyl-3-methyl-3,4-dihydroisoquinoline-3-carboxylic acid
- IUPAC
- 1-ethyl-3-methyl-4H-isoquinoline-3-carboxylic acid
- English name
- 3-Isoquinolinecarboxylicacid,1-ethyl-3,4-dihydro-3-methyl-(9CI)
- Molecular formula
- C13H15NO2
- Molecular weight
- 217.266
Names & synonyms
803633-81-01-Ethyl-3-methyl-3,4-dihydroisoquinoline-3-carboxylic acidDTXSID507242243-Isoquinolinecarboxylicacid,1-ethyl-3,4-dihydro-3-methyl-(9CI)
Database identifiers
- CAS
803633-81-0- PubChem CID
- 57358751
- DTXSID
DTXSID50724224
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
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Compound notes
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