Basic information
- CAS
77-50-9- Standard SMILES
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C- InChIKey
XLMALTXPSGQGBX-UHFFFAOYSA-N- Molecular formula
- C22H29NO2
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.21982917
Overview
1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a tertiary amine and a propanoate ester.
Names & identifiers
- Preferred name
- Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, 1-propanoate
- IUPAC
- [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
- English name
- Benzeneethanol, .alpha.-2-(dimethylamino)-1-methylethyl-.alpha.-phenyl-, propanoate (ester)
- Molecular formula
- C22H29NO2
- Molecular weight
- 339.47
Names & synonyms
77-50-9RefChem:1078477Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, 1-propanoatePropoxyphene, dl-2-BUTANOL, 4-(DIMETHYLAMINO)-3-METHYL-1,2-DIPHENYL-, PROPIONATE (ester)Levo-Propoxyphene(1R,2S)-1-Benzyl-3-dimethylamino-2-methyl-1-phenylpropyl propionatealpha-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionateLevopropoxyphenDL-propoxyphene[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoatePropoxyphenhydrochlorid
Show more names
Coumarin Impurity 4 (Coumarin 6H)DEXTROPROPOXYPHENE NAPSYLATE(WXG03164)4-dimethylamino-3-methyl-1,2-diphenyl-2-butyl propionate[4-(dimethylamino)-3-methyl-1,2-di(phenyl)butan-2-yl] propanoatePropionic acid 3-(dimethylamino)-2-methyl-1-phenyl-1-benzylpropyl esterBenzeneethanol, α-[2-(dimethylamino)-1-methylethyl]-α-phenyl-, 1-propanoatepropionic acid [1-(benzyl)-3-(dimethylamino)-2-methyl-1-phenyl-propyl] ester
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 397
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 75.5 °C · 75.5°C
- Boiling point
- 475.43 °C · 475.43°C (rough estimate)
- Density
- 1.0751 · 1.0751 (rough estimate)
- refractive index
- 1.5614 · 1.5614 (estimate)
- pka
- 9.195 · 9.195±0.28(predicted)
- FDA UNII
- 2 F83W92TK · S2F83W92TK
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Benzeneethanol, .alpha.-2-(dimethylamino)-1-methylethyl-.alpha.-phenyl-, propanoate (ester): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemistry & industry
Suppliers1 total
湖北扬信医药科技有限公司15374522761 · [email protected]
Additional notes
DefinitionChEBI: 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…