Chemical substance record

Diphenhydramine

58-73-1C₁₇H₂₁NO255.361 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	58-73-1	ChEBI ↗
Molecular formula	C₁₇H₂₁NO	ChEBI ↗
Molar mass	255.361 g/mol	ChEBI ↗
Monoisotopic mass	255.16231 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:4636	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	255.35 g/mol	PubChem ↗
Exact mass	255.162314293 Da	PubChem ↗
Computed XLogP	3.3	PubChem ↗
Topological polar surface area (Å²)	12.5	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	6	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

diphenhydramine

IUPAC name

2-(diphenylmethoxy)-N,N-dimethylethanamine

InChIKey

ZZVUWRFHKOJYTH-UHFFFAOYSA-N

SMILES

CN(C)CCOC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

Names & synonyms

2-(diphenylmethoxy)-N,N-dimethylethanaminedifenhidraminadiphenhydraminum

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

etherChEBI parent class · 25698 ↗tertiary amino compoundChEBI parent class · 50996 ↗

ether organic molecular entity

Roles recorded in ChEBI

oneirogenrenoprotective agentantifibrotic agentantidepressantanxiolytic drugantipsychotic agentanalgesicantineoplastic agentimmunosuppressive agentsedative

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00391602 mol

Uses 255.361 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 17 atoms

79.96%

H

Hydrogen · 21 atoms

8.29%

O

Oxygen · 1 atom

6.27%

N

Nitrogen · 1 atom

5.49%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

US2421714 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

US2427878 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:4636

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 3100 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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