Basic information
- CAS
63978-12-1- Standard SMILES
CCC(=O)N1C2CCC1CN(Cc1ccccc1)C2- InChIKey
MAQBLRFYCNOQJD-UHFFFAOYSA-N- Molecular formula
- C16H22N2O
- Average molar mass
- 258.36 g/mol
- Monoisotopic mass
- 258.17321333
Names & identifiers
- Preferred name
- 3,8-Diazabicyclo(3.2.1)octane, 3-benzyl-8-propionyl-
- IUPAC
- 1-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one
- English name
- 3-Benzyl-8-propionyl-3,8-diazabicyclo[3.2.1]octane
- Molecular formula
- C16H22N2O
- Molecular weight
- 258.36
Names & synonyms
BRN 061546063978-12-13-Benzyl-8-propionyl-3,8-diazabicyclo(3.2.1)octane3,8-DIAZABICYCLO(3.2.1)OCTANE, 3-BENZYL-8-PROPIONYL-5-23-03-00468 (Beilstein Handbook Reference)3-Benzyl-8-propionyl-3,8-diazabicyclo[3.2.1]octaneRefChem:2726921-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-oneDTXSID30981459DB-3151291-Propanone, 1-[3-(phenylmethyl)-3,8-diazabicyclo[3.2.1]oct-8-yl]-
Database identifiers
- CAS
63978-12-1- PubChem CID
- 45839
- DTXSID
DTXSID30981459- Nikkaji
- J68.401E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Boiling point
- 174 °C · 174 °C(Press: 1 Torr)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- pka
- 8.53 · 8.53±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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