Basic information
- CAS
63938-01-2- Standard SMILES
CN1CCC2=C(CCCC2)C1CCc1cccc([N+](=O)[O-])c1- InChIKey
XQUJIUXPLNHJMQ-UHFFFAOYSA-N- Molecular formula
- C18H24N2O2
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.18377801
Names & identifiers
- Preferred name
- 1-(3-Nitrophenethyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline
- IUPAC
- 2-methyl-1-[2-(3-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
- English name
- 2-Methyl-1-(3-nitrophenethyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
- Molecular formula
- C18H24N2O2
- Molecular weight
- 300.4
Names & synonyms
63938-01-2BRN 14341011-(3-Nitrophenethyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinolineIsoquinoline, 2-methyl-1-(3-nitrophenethyl)-1,2,3,4,5,6,7,8-octahydro-ISOQUINOLINE, 1,2,3,4,5,6,7,8-OCTAHYDRO-2-METHYL-1-(3-NITROPHENETHYL)-DTXSID309812122-Methyl-1-(3-nitrophenethyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline2-methyl-1-[2-(3-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinolineDB-303412Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-2-methyl-1-[2-(3-nitrophenyl)ethyl]-
Database identifiers
- CAS
63938-01-2- PubChem CID
- 45554
- DTXSID
DTXSID30981212- Nikkaji
- J86.395E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Boiling point
- 449.5 · 449.5±25.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 9.11 · 9.11±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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