3,8-Diazabicyclo(3.2.1)octane, 8-(p-isobutylphenylacethyl)-3-methyl-
Basic information
- CAS
63990-63-6- Standard SMILES
CCC(C)c1ccc(CC(=O)N2C3CCC2CN(C)C3)cc1- InChIKey
QVKYEWPCINBEKF-UHFFFAOYSA-N- Molecular formula
- C19H28N2O
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.22016352
Names & identifiers
- Preferred name
- 3,8-Diazabicyclo(3.2.1)octane, 8-(p-isobutylphenylacethyl)-3-methyl-
- IUPAC
- 2-(4-butan-2-ylphenyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
- English name
- 8-(p-Isobutylphenylacetyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
- Molecular formula
- C19H28N2O
- Molecular weight
- 300.44
Names & synonyms
8-(p-Isobutylphenylacethyl)-3-methyl-3,8-diazabicyclo(3.2.1)octane63990-63-63,8-Diazabicyclo(3.2.1)octane, 8-(p-isobutylphenylacethyl)-3-methyl-RefChem:272718DTXSID709817762-[4-(Butan-2-yl)phenyl]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethan-1-one8-(p-Isobutylphenylacetyl)-3-methyl-3,8-diazabicyclo[3.2.1]octaneEthanone, 1-(3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl)-2-[4-(2-methylpropyl)phenyl]-
Database identifiers
- CAS
63990-63-6- PubChem CID
- 115608
- DTXSID
DTXSID70981776
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Boiling point
- 447.2 · 447.2±45.0 °C(Predicted)
- Density
- 1.06 · 1.060±0.06 g/cm3(Predicted)
- pka
- 8.58 · 8.58±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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