Basic information
- CAS
14347-92-3- Standard SMILES
CCC(O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C- InChIKey
UKKMLFPHCPRNJI-UHFFFAOYSA-N- Molecular formula
- C21H29NO
- Average molar mass
- 311.5 g/mol
- Monoisotopic mass
- 311.22491455
Names & identifiers
- Preferred name
- Isomethadol
- IUPAC
- 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-ol
- English name
- 6-(Dimethylamino)-5-methyl-4,4-diphenyl-3-hexanol
- Molecular formula
- C21H29NO
- Molecular weight
- 311.46
Names & synonyms
IsomethadolIsomethadol [MI]UNII-56KZ4G2LEF25117-79-76-(Dimethylamino)-5-methyl-4,4-diphenyl-3-hexanol56KZ4G2LEFBenzeneethanol, beta-(2-(dimethylamino)-1-methylethyl)-alpha-ethyl-beta-phenyl-6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-olNSC117873SCHEMBL6669537NIOSH/MO9231000NIOSH/MO9234000
Show more names
Benzeneethanol, β-[2-(dimethylamino)-1-methylethyl]-α-ethyl-β-phenyl-
DTXSID40275472DTXSID301045317MO92310000MO92340000Q15426261dl-beta-6-(Dimethylamino)-4,4-diphenyl-5-methyl-3-hexanoldl-alpha-6-(Dimethylamino)-4,4-diphenyl-5-methyl-3-hexanol3-Hexanol, 6-(dimethylamino)-4,4-diphenyl-5-methyl-, alpha-dl-
Database identifiers
- CAS
14347-92-3、25117-79-7- PubChem CID
- 44676
- DTXSID
DTXSID301045317- Nikkaji
- J20.348C
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 109 · 109-110 °C
- Boiling point
- 437 · 437.0±45.0 °C(Predicted)
- Density
- 1.013 · 1.013±0.06 g/cm3(Predicted)
- pka
- 14.53 · 14.53±0.20(Predicted)
- FDA UNII
- 56 KZ4G2LEF · 56KZ4G2LEF
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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