N-nitroso-desmethyl-doxylamine

C₁₆H₁₉N₃O₂ — CID 171390106

About N-nitroso-desmethyl-doxylamine

N-nitroso-desmethyl-doxylamine (PubChem CID 171390106) has the molecular formula C₁₆H₁₉N₃O₂ and a molecular weight of 285.35 g/mol. Its IUPAC name is N-methyl-N-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]nitrous amide.

Molecular Properties

• Compound Name: N-nitroso-desmethyl-doxylamine
• PubChem CID: 171390106
• Molecular Formula: C₁₆H₁₉N₃O₂
• Molecular Weight: 285.35 g/mol
• Exact Mass: 285.15
• IUPAC Name: N-methyl-N-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]nitrous amide
• SMILES: CN(CCOC(C)(c1ccccc1)c1ccccn1)N=O
• InChI: InChI=1S/C16H19N3O2/c1-16(14-8-4-3-5-9-14,15-10-6-7-11-17-15)21-13-12-19(2)18-20/h3-11H,12-13H2,1-2H3
• InChIKey: UDODYJNBRONXHY-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.35
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-nitroso-desmethyl-doxylamine?

The IUPAC name of N-nitroso-desmethyl-doxylamine (CID 171390106) is N-methyl-N-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]nitrous amide.

What is the SMILES notation for N-nitroso-desmethyl-doxylamine?

The canonical SMILES for N-nitroso-desmethyl-doxylamine is CN(CCOC(C)(c1ccccc1)c1ccccn1)N=O.

What is the InChIKey of N-nitroso-desmethyl-doxylamine?

The InChIKey is UDODYJNBRONXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(14-8-4-3-5-9-14,15-10-6-7-11-17-15)21-13-12-19(2)18-20/h3-11H,12-13H2,1-2H3.

What are the key properties of N-nitroso-desmethyl-doxylamine?

N-nitroso-desmethyl-doxylamine has a molecular weight of 285.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-nitroso-desmethyl-doxylamine is sourced from PubChem (CID 171390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171390106 — identifiers, structure, computed properties (public domain)

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