N-Desmethyldiphenhydramine
Basic information
- CAS
17471-10-2- Standard SMILES
CNCCOC(c1ccccc1)c1ccccc1- InChIKey
AGSLYHYWLYGAOU-UHFFFAOYSA-N- Molecular formula
- C16H19NO
- Average molar mass
- 241.33 g/mol
- Monoisotopic mass
- 241.14666423
Overview
N-Desmethyldiphenhydramine is a diarylmethane.
Names & identifiers
- Preferred name
- N-Desmethyldiphenhydramine
- IUPAC
- 2-benzhydryloxy-N-methylethanamine
- English name
- 2-(Diphenylmethoxy)-N-methylethylamine
- Molecular formula
- C16H19NO
- Molecular weight
- 241.33
Names & synonyms
17471-10-2N-DesmethyldiphenhydramineMonodesmethyldiphenhydramineMonodemethyldiphenhydramine5SFV0923XIRefChem:9271272-(Benzhydryloxy)-N-methylethanamine2-(Diphenylmethoxy)-N-methylethylamine2-benzhydryloxy-N-methylethanamineNordiphenhydramine2-benzhydryloxy-N-methyl-ethanamineEthanamine, 2-(diphenylmethoxy)-N-methyl-
Show more names
250-500MgDimenhydrinate Impurity 6N-DeMethyl DiphenhydraMineDiphenhydramine EP Impurity A
FAR-8328VMFCD08705702[2-(DIPHENYLMETHOXY)ETHYL](METHYL)AMINEDiphenylhydramine related compound B2-(Diphenylmethoxy)-N-methylethanamineUNII-5SFV0923XIN-Methyl-2-(diphenylmethoxy)ethanamineDesmethyldiphenhydramine
Database identifiers
- CAS
17471-10-2- PubChem CID
- 40791
- DTXSID
DTXSID50169893- ChEBI
CHEBI:188299- UNII
- 5SFV0923XI
- EC Number
- 190-607-8
- Nikkaji
- J436.921A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 189
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Diphenhydramine
Physicochemical properties
- Boiling point
- 147 · 147-148 °C(Press: 1.5 Torr)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.46 · 9.46±0.10(Predicted)
- form
- Oil
- color
- Pale Yellow to Yellow
- InChI
- 1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
- InChIKey
- AGSLYHYWLYGAOU-UHFFFAOYSA-N
- SMILES
- CNCCOC(c1ccccc1)c2ccccc2
- FDA UNII
- 5 SFV0923XI · 5SFV0923XI
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesN-Desmethyldiphenhydramine has known human metabolites that include N,N-Didesmethyldiphenhydramine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses2-(Diphenylmethoxy)-N-methylethylamine is used in the pereparation of H1 and H2 receptor antagonists containing Diphenhydramine (D486900) derivatives. Diphenhydramine is a H1-histamine receptor antagonist. Diphenhydramine (D486900) is categorized as an antihistaminic; sedative, hypnotic.
Additional notes
DefinitionChEBI: N-Desmethyldiphenhydramine is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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