3-Allyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
Basic information
- CAS
212611-15-9- Standard SMILES
C=CC[C@@H]1Cc2ccccc2[C@@H](C)N1- InChIKey
BQGFHMSIUNANNJ-ZYHUDNBSSA-N- Molecular formula
- C13H17N
- Average molar mass
- 187.28 g/mol
- Monoisotopic mass
- 187.13609955
Names & identifiers
- Preferred name
- 3-Allyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
- IUPAC
- (1R,3R)-1-methyl-3-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline
- English name
- 3-allyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
- Molecular formula
- C13H17N
- Molecular weight
- 187.28
Names & synonyms
3-allyl-1-methyl-1,2,3,4-tetrahydroisoquinoline212611-15-9(1R,3R)-1-methyl-3-prop-2-enyl-1,2,3,4-tetrahydroisoquinolineAI-020/34272007
Database identifiers
- CAS
212611-15-9- PubChem CID
- 6552295
- Nikkaji
- J1.061.740E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Boiling point
- 102 °C · 102 °C(Press: 1 Torr)
- Density
- 0.93 · 0.930±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.601 · 9.601±0.60(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…