9-allyloxy-6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzazepine
Basic information
- CAS
86120-57-2- Standard SMILES
C=CCOc1ccc(Cl)c2c1CCN(C)CC2- InChIKey
CJFOJUCLYBZSAN-UHFFFAOYSA-N- Molecular formula
- C14H18ClNO
- Average molar mass
- 251.75 g/mol
- Monoisotopic mass
- 251.1076919
Overview
cpd not in Chemline 7/29/83
Names & identifiers
- Preferred name
- 9-allyloxy-6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzazepine
- IUPAC
- 6-chloro-3-methyl-9-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepine
- English name
- 9-allyloxy-6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzazepine
- Molecular formula
- C14H18ClNO
- Molecular weight
- 251.75
Names & synonyms
86120-57-2Skf 1012539-Allyloxy-6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzazepine1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-(2-propenyloxy)-RefChem:107724CHEMBL170660SCHEMBL10349233DTXSID901006614BDBM50225307SK&F 1012536-Chloro-3-methyl-9-[(prop-2-en-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-(2-propen-1-yloxy)-
Database identifiers
- CAS
86120-57-2- PubChem CID
- 135152
- DTXSID
DTXSID901006614- ChEMBL
CHEMBL170660
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Boiling point
- 373.073 · 373.073±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.987 · 6.987±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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