Basic information
- CAS
81816-85-5- Standard SMILES
CC[N+](C)(OCc1ccccc1)C1C=Cc2ccccc2O1- InChIKey
NTLXGHCWULWSGW-UHFFFAOYSA-N- Molecular formula
- C19H22NO2+
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.16505395
Names & identifiers
- Preferred name
- (2H-1-Benzopyran-2-yl)(benzyloxy)ethyl(methyl)ammonium
- IUPAC
- 2H-chromen-2-yl-ethyl-methyl-phenylmethoxyazanium
- English name
- 2H-chromen-2-yl-ethyl-methyl-phenylmethoxy-azanium
- Molecular formula
- C19H23NO2
- Molecular weight
- 297.39
Names & synonyms
81816-85-5DTXSID501002246(2H-1-Benzopyran-2-yl)(benzyloxy)ethyl(methyl)ammoniumRefChem:1049820DTXCID801429182N-Ethyl-3,4-dihydro-N-(4-methoxyphenyl)-2H-1-benzopyran-2-methanamine2H-1-BENZOPYRAN-2-METHANAMINE, N-ETHYL-3,4-DIHYDRO-N-(4-METHOXYPHENYL)-(2H-1-Benzopyran-2-yl)(benzyloxy)(ethyl)(methyl)ammonium2H-chromen-2-yl-ethyl-methyl-phenylmethoxy-azanium
Database identifiers
- CAS
81816-85-5- PubChem CID
- 6328451
- DTXSID
DTXSID501002246
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 378
Physicochemical properties
- Boiling point
- 451.196 · 451.196±28.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.096 · 1.096±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.013 · 5.013±0.50(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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