Basic information
- CAS
19804-27-4- Standard SMILES
Cc1ccc(C(OCCN(C)C)c2ccccc2)cc1- InChIKey
PJUYQWIDNIAHIZ-UHFFFAOYSA-N- Molecular formula
- C18H23NO
- Average molar mass
- 269.4 g/mol
- Monoisotopic mass
- 269.17796436
Names & identifiers
- Preferred name
- 4-Methyldiphenhydramine
- IUPAC
- N,N-dimethyl-2-[(4-methylphenyl)-phenylmethoxy]ethanamine
- English name
- 2-[(p-methyl-alpha-phenylbenzyl)oxy]ethyl(dimethyl)amine
- Molecular formula
- C18H23NO
- Molecular weight
- 269.38
Names & synonyms
Toladryl19804-27-44-Methyldiphenhydraminep-MethyldiphenhydramineN,N-Dimethyl-2-[(4-methylphenyl)phenylmethoxy]ethanamineNeo-benodineUNII-P9633413CUEINECS 243-329-7Diphenhydramine Impurity BP9633413CUORPHENADRINE IMPURITY FP-METHYL DIPHENHYDRAMINE
Show more names
Diphenhydramine EP Impurity BOrphenadrine EP Impurity F2-[(RS)-(4-methylphenyl)phenylmethoxy]-N,N-dimethylethanamineDIPHENHYDRAMINE RC BDimenhydrinate Impurity 7Dimenhydrinate EP Impurity G
DIMENHYDRINATE IMPURITY Gp-Methylbenzhydryl 2-Dimethylaminoethyl EtherP-METHYLDIPHENHYDRAMINE [MI]P-METHYL DIPHENHYDRAMINE [WHO-DD]4-METHYLDIPHEN HYDRAMINE [USP IMPURITY]DIMENHYDRINATE IMPURITY G [EP IMPURITY]ORPHENADRINE CITRATE IMPURITY F [EP IMPURITY]DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
Database identifiers
- CAS
19804-27-4- PubChem CID
- 19935
- DTXSID
DTXSID20903322- UNII
- P9633413CU
- EC Number
- 243-329-7
- Nikkaji
- J8.577D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 151 · 151-155 °C
- Boiling point
- 143 °C · 143 °C
- Density
- 1.014 · 1.014±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- pka
- 8.73 · 8.73±0.28(Predicted)
- color
- Colourless to Light Yellow
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
- InChIKey
- PJUYQWIDNIAHIZ-UHFFFAOYSA-N
- SMILES
- N(CCOC(c2ccc(cc2)C)c1ccccc1)(C)C
- FDA UNII
- 9633413 CU · P9633413CU
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
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
- hs_code
- 2922199695
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA diphenylhydramine analog classified as an antihistaminic.
UsesA diphenhydramine (D486900) analog classified as an antihistaminic.
Suppliers55 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
Related reactions
0 records
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Compound notes
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