Basic information
- CAS
67055-59-8- Standard SMILES
CC(C(O)c1ccccc1)N(C)CCC#N- InChIKey
ANQHQOKTEJIOOQ-UHFFFAOYSA-N- Molecular formula
- C13H18N2O
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.1419132
Names & identifiers
- Preferred name
- Cephedrine
- IUPAC
- 3-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propanenitrile
- English name
- cephedrine
- Molecular formula
- C13H18N2O
- Molecular weight
- 218.29
Names & synonyms
Cephedrine67055-59-8Propanenitrile, 3-((2-hydroxy-1-methyl-2-phenylethyl)methylamino)-RefChem:1244331-phenyl-2-(methyl-(beta-cyanoethyl)-amino) propanol-13-[(1-hydroxy-1-phenylpropan-2-yl)(methyl)amino]propanenitrile3-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propanenitrile3-((1-Hydroxy-1-phenylpropan-2-yl)(methyl)amino)propanenitrileCefedrinBRN 27277361-Phenyl-2-(methyl-(beta-cyanoethyl)amino)propan-1-olSCHEMBL29388877
Show more names
CefedrineTsephedrin3-[2-Hydroxy-1-methyl-2-phenylethyl(methyl)amino]propiononitrilePropanenitrile, 3-[(2-hydroxy-1-methyl-2-phenylethyl)methylamino]-
3-((1-Hydroxy-1-phenyl-2-propyl)methylamino)propionitrileDTXSID60986093Propionitrile, 3-((1-hydroxy-1-phenyl-2-propyl)methylamino)-SB78924Q4506468
Database identifiers
- CAS
67055-59-8- PubChem CID
- 128754
- DTXSID
DTXSID60986093- Nikkaji
- J90.401E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 47.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 358.99 °C · 358.99°C (rough estimate)
- Density
- 1.0346 · 1.0346 (rough estimate)
- refractive index
- 1.645 · 1.6450 (estimate)
- pka
- 13.83 · 13.83±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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