1-Phthalancarboxylic acid, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, ethyl ester, hydrochloride
Basic information
- CAS
22048-54-0- Standard SMILES
CCOC(=O)C1(CCCN(C)C)OC(C)(C)c2ccccc21.Cl- InChIKey
TWNZYGWQNAKEQD-UHFFFAOYSA-N- Molecular formula
- C18H28ClNO3
- Average molar mass
- 341.9 g/mol
- Monoisotopic mass
- 341.1757714
Names & identifiers
- Preferred name
- 1-Phthalancarboxylic acid, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, ethyl ester, hydrochloride
- IUPAC
- ethyl 1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-carboxylate;hydrochloride
Names & synonyms
LU 4-001 hydrochloride22048-54-03,3-Dimethyl-1-(3-(dimethylamino)propyl)-1-phthalancarboxylic acid ethyl ester HCl1-Phthalancarboxylic acid, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, ethyl ester, hydrochlorideRefChem:233302DTXSID80944670Ethyl 1-[3-(dimethylamino)propyl]-3,3-dimethyl-1,3-dihydro-2-benzofuran-1-carboxylate--hydrogen chloride (1/1)
Database identifiers
- CAS
22048-54-0- PubChem CID
- 211013
- DTXSID
DTXSID80944670
Properties
Computed structural properties
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 394
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Compound notes
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