Doxylamine

C₁₇H₂₂N₂O — CID 3162

About Doxylamine

Doxylamine (PubChem CID 3162) has the molecular formula C₁₇H₂₂N₂O and a molecular weight of 270.38 g/mol. Its IUPAC name is N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.

Molecular Properties

• Compound Name: Doxylamine
• PubChem CID: 3162
• Molecular Formula: C₁₇H₂₂N₂O
• Molecular Weight: 270.38 g/mol
• Exact Mass: 270.17
• IUPAC Name: N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
• SMILES: CN(C)CCOC(C)(c1ccccc1)c1ccccn1
• InChI: InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
• InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.38
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Doxylamine?

The IUPAC name of Doxylamine (CID 3162) is N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.

What is the SMILES notation for Doxylamine?

The canonical SMILES for Doxylamine is CN(C)CCOC(C)(c1ccccc1)c1ccccn1.

What is the InChIKey of Doxylamine?

The InChIKey is HCFDWZZGGLSKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3.

What are the key properties of Doxylamine?

Doxylamine has a molecular weight of 270.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Doxylamine is sourced from PubChem (CID 3162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3162 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 962 — approved-drug record (CC BY-SA 4.0)

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