5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-3-((bis(1-methylethyl)amino)methyl)-
Basic information
- CAS
22891-59-4- Standard SMILES
CC(C)N(CC1COc2ccccc2C(=O)O1)C(C)C- InChIKey
AWCKUTVOPBJGLZ-UHFFFAOYSA-N- Molecular formula
- C16H23NO3
- Average molar mass
- 277.36 g/mol
- Monoisotopic mass
- 277.1677936
Names & identifiers
- Preferred name
- 5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-3-((bis(1-methylethyl)amino)methyl)-
- IUPAC
- 3-[[di(propan-2-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
Names & synonyms
BRN 14321082,3-Dihydro-3-((bis(1-methylethyl)amino)methyl)-5H-1,4-benzodioxepin-5-one22891-59-45-19-08-00642 (Beilstein Handbook Reference)5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-3-((bis(1-methylethyl)amino)methyl)-RefChem:305265DTXSID909455723-{[Di(propan-2-yl)amino]methyl}-2,3-dihydro-5H-1,4-benzodioxepin-5-one
Database identifiers
- CAS
22891-59-4- PubChem CID
- 211316
- DTXSID
DTXSID90945572
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 322
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Compound notes
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