(1R,3S,4S,6S,7R,8S,10S)-N-[2-(2-chlorophenyl)ethyl]-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-amine
Basic information
- CAS
68163-03-1- Standard SMILES
CO[C@H]1O[C@H]2O[C@@]3(C)[C@H]1[C@@H](C[C@@H]3NCCc1ccccc1Cl)[C@@H]2C- InChIKey
LEZRPUQAMHWLNN-PCVUGLTOSA-N- Molecular formula
- C19H26ClNO3
- Average molar mass
- 351.9 g/mol
- Monoisotopic mass
- 351.1601214
Overview
4-(2-(2-Chlorophenyl)ethyl)amino-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo(4,3,1,0(3,7))decane is a primary amine.
Names & identifiers
- Preferred name
- (1R,3S,4S,6S,7R,8S,10S)-N-[2-(2-chlorophenyl)ethyl]-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-amine
- IUPAC
- (1R,3S,4S,6S,7R,8S,10S)-N-[2-(2-chlorophenyl)ethyl]-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-amine
- English name
- valorphin
- Molecular formula
- C19H26ClNO3
- Molecular weight
- 351.87
Names & synonyms
(1R,3S,4S,6S,7R,8S,10S)-N-[2-(2-chlorophenyl)ethyl]-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-amine2,5-Methanocyclopenta-1,3-dioxin-7-amine, N-(2-(2-chlorophenyl)ethyl)hexahydro-4-methoxy-7a,8-dimethyl-, (2alpha,4alpha,4abeta,5alpha,7alpha,7abeta,8R*)-(-)-(1s,3r,4s,4as,6s,7s,7ar)-n-[2-(2-chlorophenyl)ethyl]-1-methoxy-4,7-dimethyloctahydro-3,7-epoxycyclopenta[c]pyran-6-amineDTXSID60987666CHEBI:177444N-[2-(2-Chlorophenyl)ethyl]-1-methoxy-4,7-dimethyloctahydro-3,7-epoxycyclopenta[c]pyran-6-amine2,5-Methanocyclopenta-1,3-dioxin-7-amine, N-[2-(2-chlorophenyl)ethyl]hexahydro-4-methoxy-7a,8-dimethyl-, (2α,4α,4aβ,5α,7α,7aβ,8R*)-(-)- (9CI)
Database identifiers
- CAS
68163-03-1- PubChem CID
- 125686
- DTXSID
DTXSID60987666- ChEBI
CHEBI:177444
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 39.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Boiling point
- 449 · 449.0±45.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 8.03 · 8.03±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Valorphin is a primary amine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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