Basic information
- CAS
30418-52-1- Standard SMILES
O=C(CCN1CCCC1)c1ccc2c(c1)OCO2- InChIKey
YBUWNTDJQFATRD-UHFFFAOYSA-N- Molecular formula
- C14H17NO3
- Average molar mass
- 247.29 g/mol
- Monoisotopic mass
- 247.1208434
Names & identifiers
- Preferred name
- Safrole III
- IUPAC
- 1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
Names & synonyms
Safrole IIIV2XPB4FQORBRN 131965130418-52-1UNII-V2XPB4FQOR1-Propanone, 1-(1,3-benzodioxol-5-yl)-3-(1-pyrrolidinyl)-3-Pyrrolidino-1-(3,4-methylenedioxyphenyl)-1-propanonePropiophenone, 3',4'-(methylenedioxy)-3-(1-pyrrolidinyl)-DTXSID101845075-20-01-00500 (Beilstein Handbook Reference)3-(1-PYRROLIDINYL)-1-(3,4-METHYLENEDIOXYPHENYL)-1-PROPANONERefChem:180826
Show more names
DTXCID80106998Propiophenone, 3',4'-(methylenedioxy)-3-(1-pyrrolidinyl)-(8CI)Q272914633-pyrrolidinyl-1-(3,4-methylenedioxyphenyl)-1-propanone1-(2H-1,3-BENZODIOXOL-5-YL)-3-(PYRROLIDIN-1-YL)PROPAN-1-ONE
Database identifiers
- CAS
30418-52-1- PubChem CID
- 147355
- DTXSID
DTXSID10184507- UNII
- V2XPB4FQOR
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 301
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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