Diphenhydramine

C₁₇H₂₁NO — CID 3100

About Diphenhydramine

Diphenhydramine (PubChem CID 3100) has the molecular formula C₁₇H₂₁NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: Diphenhydramine
• PubChem CID: 3100
• Molecular Formula: C₁₇H₂₁NO
• Molecular Weight: 255.36 g/mol
• Exact Mass: 255.16
• IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine
• 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
• InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.36
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Diphenhydramine?

The IUPAC name of Diphenhydramine (CID 3100) is 2-benzhydryloxy-N,N-dimethylethanamine.

What is the SMILES notation for Diphenhydramine?

The canonical SMILES for Diphenhydramine is CN(C)CCOC(c1ccccc1)c1ccccc1.

What is the InChIKey of Diphenhydramine?

The InChIKey is ZZVUWRFHKOJYTH-UHFFFAOYSA-N. The full InChI is 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.

What are the key properties of Diphenhydramine?

Diphenhydramine has a molecular weight of 255.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Diphenhydramine is sourced from PubChem (CID 3100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3100 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 916 — approved-drug record (CC BY-SA 4.0)

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