Basic information
- CAS
40339-94-4- Standard SMILES
CC(C)(C)CC(=O)Nc1nccc2ccccc12- InChIKey
GFCLWMDENFGZNM-UHFFFAOYSA-N- Molecular formula
- C15H18N2O
- Average molar mass
- 242.32 g/mol
- Monoisotopic mass
- 242.1419132
Names & identifiers
- Preferred name
- N-isoquinolin-1-yl-3,3-dimethylbutanamide
- IUPAC
- N-isoquinolin-1-yl-3,3-dimethylbutanamide
- English name
- N-(1-Isoquinolyl)-3,3-dimethylbutanamide
- Molecular formula
- C15H18N2O
- Molecular weight
- 242.32
Names & synonyms
40339-94-4N-isoquinolin-1-yl-3,3-dimethylbutanamideDTXSID50343333RefChem:364293DTXCID10294413N-(1-Isoquinolyl)-3,3-dimethylbutanamideButanamide, N-1-isoquinolinyl-3,3-dimethyl-N-(isoquinolin-1-yl)-3,3-dimethylbutanamideSCHEMBL21879269GFCLWMDENFGZNM-UHFFFAOYSA-NN-(1-Isoquinolinyl)-3,3-dimethylbutanamide #
Database identifiers
- CAS
40339-94-4- PubChem CID
- 589092
- DTXSID
DTXSID50343333- Nikkaji
- J113.529E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 455.8 · 455.8±18.0 °C(Predicted)
- Density
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.43(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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