1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(phenylmethyl)-2,6-methano-3-benzazocin-8-ol
Basic information
- CAS
22185-52-0- Standard SMILES
CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1- InChIKey
RPMPAQXGZYLEST-UHFFFAOYSA-N- Molecular formula
- C21H25NO
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.19361442
Overview
a selective ligand for sigma receptors in vivo; RN given refers to compound with no isomeric designation
Names & identifiers
- Preferred name
- 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(phenylmethyl)-2,6-methano-3-benzazocin-8-ol
- IUPAC
- 10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
- English name
- 3-benzyl-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol
- Molecular formula
- C21H25NO
- Molecular weight
- 307.4293
Names & synonyms
N-Benzylnormetazocine22185-52-0NBnNMRefChem:9066081,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(phenylmethyl)-2,6-methano-3-benzazocin-8-ol244-826-1CHEMBL318877EINECS 244-826-13-Benzyl-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-olDTXSID20944836RPMPAQXGZYLEST-UHFFFAOYSA-N
Show more names
BDBM50032410BDBM50032412NS000492643-Benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol3-Benzyl-6,11-dimethyl-1,3,4,5,6,7-hexahydro-2H-2,6-methano-benzo[d]azocin-8-one
Database identifiers
- CAS
22185-52-0- PubChem CID
- 90748
- DTXSID
DTXSID20944836- ChEMBL
CHEMBL318877
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 418
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…