2-Propanol, 1-((1-methylethyl)amino)-3-((2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy)-, hydrochloride
Basic information
- CAS
37014-77-0- Standard SMILES
CC(C)NCC(O)COc1ccc2c(c1)CCCCS2.Cl- InChIKey
JQQZPKRRLJACOU-UHFFFAOYSA-N- Molecular formula
- C16H26ClNO2S
- Average molar mass
- 331.9 g/mol
- Monoisotopic mass
- 331.1372779
Names & identifiers
- Preferred name
- 2-Propanol, 1-((1-methylethyl)amino)-3-((2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy)-, hydrochloride
- IUPAC
- 1-(propan-2-ylamino)-3-(2,3,4,5-tetrahydro-1-benzothiepin-7-yloxy)propan-2-ol;hydrochloride
Names & synonyms
37014-77-07-(3-Isopropylamino-2-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzothiepin hydrochloride1-((1-Methylethyl)amino)-3-((2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy)-2-propanol HCl2-Propanol, 1-((1-methylethyl)amino)-3-((2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy)-, hydrochlorideRefChem:265592DTXSID209581901-[(Propan-2-yl)amino]-3-[(2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]propan-2-ol--hydrogen chloride (1/1)
Database identifiers
- CAS
37014-77-0- PubChem CID
- 216033
- DTXSID
DTXSID20958190
Properties
Computed structural properties
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 275
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Compound notes
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