Basic information
- CAS
16576-34-4- Standard SMILES
CCCCC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1- InChIKey
AKCHQPAUXLKYRF-UHFFFAOYSA-N- Molecular formula
- C21H20N2O
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.15756327
Names & identifiers
- Preferred name
- 2-Benzoyl-1-butyl-1,2-dihydro-1-isoquinolinecarbonitrile
- IUPAC
- 2-benzoyl-1-butylisoquinoline-1-carbonitrile
Names & synonyms
2-Benzoyl-1-butyl-1,2-dihydro-1-isoquinolinecarbonitrile16576-34-4RefChem:256447DTXSID2012020692-Benzoyl-1-butyl-1,2-dihydroisoquinoline-1-carbonitrile
Database identifiers
- CAS
16576-34-4- PubChem CID
- 12547880
- DTXSID
DTXSID201202069
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 525
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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