N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | SBID = 2598 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 3.2 | ||
| Ertl TPSA/Å2: | 3.24 | ||
| Hydrophilicity (PubChem XLogP): | 5.0 | ||
| Hydrophilicity (Cheng XLogP3): | 5.04 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 234.8 | ||
| Sum Formula: | C20H23N | ||
| M / g/mol: | 277.4 | ||
| Complexity: | 331.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
- Preferred Abbreviation: amitriptyline
- IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
- CAS: 50-48-6
- CID: 2160
- InChiKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
- InChi: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
- CanoSmiles: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
- IsoSmiles: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
