Basic information
- Standard SMILES
NCC/C=C1/c2ccccc2COc2ccccc21- InChIKey
HLUSHBJOSPBFOC-DHDCSXOGSA-N- Molecular formula
- C17H17NO
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.13101416
Names & identifiers
- Preferred name
- Didemethyldoxepin
- IUPAC
- (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
- English name
- Didesmethyldoxepin
- Molecular formula
- C17H17NO
- Molecular weight
- 251.32
Names & synonyms
Didemethyldoxepin5626-16-4KS 16751-Propanamine, 3-dibenz(b,e)oxepin-11(6H)-ylidene-Dibenz(b,e)oxepin-delta(sup 11(6H)), gamma-propylamineRefChem:3375391-Propanamine, 3-dibenz(b,e)oxepin-11(6H)-ylidene-(9CI)(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amineSCHEMBL21172138DTXSID101344084(3Z)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-1-propanamineKS-1675
Show more names
N-DesmethyldoxepinDidesmethyldoxepin3-[Dibenz[b,e]oxepin-11(6H)-ylidene]-1-propanamine1-Propanamine, 3-(dibenz[b,e]oxepin-11(6H)-ylidene)-
Database identifiers
- CAS
5626-16-4- PubChem CID
- 6433441
- DTXSID
DTXSID101344084- Nikkaji
- J34.836H、J489.837K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 394.48 °C · 394.48°C (rough estimate)
- Density
- 1.0277 · 1.0277 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- Toxicity
- 50 oral · LD50 oral in mouse: 118mg/kg
Safety & regulation
Safety data
- Toxicity
- LD50 oral in mouse: 118mg/kg
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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