6,11-Dihydro-N,N-dimethyldibenzo(b,e)thiepin-11-propanamine
Basic information
- CAS
1886-45-9- Standard SMILES
CN(C)CCCC1c2ccccc2CSc2ccccc21- InChIKey
UTAPTDWKRLVUMP-UHFFFAOYSA-N- Molecular formula
- C19H23NS
- Average molar mass
- 297.5 g/mol
- Monoisotopic mass
- 297.15512091
Names & identifiers
- Preferred name
- 6,11-Dihydro-N,N-dimethyldibenzo(b,e)thiepin-11-propanamine
- IUPAC
- 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
- English name
- 6,11-Dihydro-N,N-dimethyldibenzo[b,e]thiepin-11-(1-propanamine)
- Molecular formula
- C19H23NS
- Molecular weight
- 297.46
Names & synonyms
1886-45-96,11-Dihydro-N,N-dimethyldibenzo[b,e]thiepin-11-propanamine6,11-Dihydro-N,N-dimethyldibenzo(b,e)thiepin-11-propanamineRefChem:1073542HydrothiadeneIdrotiadene6,11-Dihydro-N,N-dimethyldibenzo[b,e]thiepin-11-(1-propanamine)3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amineBRN 1350072d,l-11-(3-Dimethylaminopropyl)-6,11-dihydrodibenzo(b,d)thiepinSCHEMBL13248563DTXSID10940362
Show more names
Dibenzo[b,e]thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-
AKOS005066379DIBENZO(b,e)THIEPIN-11-PROPYLAMINE, 6,11-DIHYDRO-N,N-DIMETHYL-AE-641/0035706111-(3-Dimethylaminopropyl)-6,11-dihydrodibenzo[b,e]thiepin3-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N,N-dimethylpropan-1-amineN-[3-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)propyl]-N,N-dimethylamine
Database identifiers
- CAS
1886-45-9- PubChem CID
- 13310
- DTXSID
DTXSID10940362- Nikkaji
- J53.925B
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 47 °C · 47°C
- Boiling point
- 170 · 170-175 °C(Press: 1 Torr)
- Density
- 1.0841 · 1.0841 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- pka
- 9.65 · 9.65±0.28(Predicted)
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Compound notes
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