Benzoic acid, 2-(dimethylamino)-1-(3,4-methylenedioxyphenyl)ethyl ester

HCID 49072

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Basic information

CAS: 67049-54-1
Standard SMILES: CN(C)CC(OC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CJKXQXAXUJARNR-UHFFFAOYSA-N
Molecular formula: C18H19NO4
Average molar mass: 313.3 g/mol
Monoisotopic mass: 313.13140809

Names & identifiers

Preferred name: Benzoic acid, 2-(dimethylamino)-1-(3,4-methylenedioxyphenyl)ethyl ester
IUPAC: [1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl] benzoate
English name: 2-(Dimethylamino)-1-(3,4-methylenedioxyphenyl)ethyl=benzoate
Molecular formula: C18H19NO4
Molecular weight: 313.34776

Names & synonyms

67049-54-1BENZOIC ACID, 2-(DIMETHYLAMINO)-1-(3,4-METHYLENEDIOXYPHENYL)ETHYL ESTERRefChem:1078969BRN 0315906beta-Benzoyloxy-beta-3,4-methylenedioxyphenylethyl dimethylamine0-19-00-00336 (Beilstein Handbook Reference)DTXSID309860001-(2H-1,3-Benzodioxol-5-yl)-2-(dimethylamino)ethyl benzoate2-(Dimethylamino)-1-(3,4-methylenedioxyphenyl)ethyl=benzoate

Database identifiers

CAS: 67049-54-1
PubChem CID: 49072
DTXSID: DTXSID30986000
Nikkaji: J83.367C

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 48 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 394

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