[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride

C₁₅H₂₈ClN₃O₂ — CID 141054171

About [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride

[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride (PubChem CID 141054171) has the molecular formula C₁₅H₂₈ClN₃O₂ and a molecular weight of 317.86 g/mol. Its IUPAC name is [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride.

Molecular Properties

• Compound Name: [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
• PubChem CID: 141054171
• Molecular Formula: C₁₅H₂₈ClN₃O₂
• Molecular Weight: 317.86 g/mol
• Exact Mass: 317.19
• IUPAC Name: [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
• SMILES: CC[N+](CC)(CC)CC(O)COc1ccc(N)cc1N.[Cl-]
• InChI: InChI=1S/C15H28N3O2.ClH/c1-4-18(5-2,6-3)10-13(19)11-20-15-8-7-12(16)9-14(15)17;/h7-9,13,19H,4-6,10-11,16-17H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZPHXENWBJHIGPV-UHFFFAOYSA-M
• XLogP: -1.53
• TPSA: 81.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.86
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride?

The IUPAC name of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride (CID 141054171) is [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride.

What is the SMILES notation for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride?

The canonical SMILES for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride is CC[N+](CC)(CC)CC(O)COc1ccc(N)cc1N.[Cl-].

What is the InChIKey of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride?

The InChIKey is ZPHXENWBJHIGPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28N3O2.ClH/c1-4-18(5-2,6-3)10-13(19)11-20-15-8-7-12(16)9-14(15)17;/h7-9,13,19H,4-6,10-11,16-17H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride?

[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride has a molecular weight of 317.86 g/mol, XLogP of -1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride is sourced from PubChem (CID 141054171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141054171 — identifiers, structure, computed properties (public domain)

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