2,4-bis(propyliminomethyl)benzene-1,3,5-triol

C₁₄H₂₀N₂O₃ — CID 137225203

About 2,4-bis(propyliminomethyl)benzene-1,3,5-triol

2,4-bis(propyliminomethyl)benzene-1,3,5-triol (PubChem CID 137225203) has the molecular formula C₁₄H₂₀N₂O₃ and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,4-bis(propyliminomethyl)benzene-1,3,5-triol.

Molecular Properties

• Compound Name: 2,4-bis(propyliminomethyl)benzene-1,3,5-triol
• PubChem CID: 137225203
• Molecular Formula: C₁₄H₂₀N₂O₃
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.15
• IUPAC Name: 2,4-bis(propyliminomethyl)benzene-1,3,5-triol
• SMILES: CCC/N=C/c1c(O)cc(O)c(/C=N/CCC)c1O
• InChI: InChI=1S/C14H20N2O3/c1-3-5-15-8-10-12(17)7-13(18)11(14(10)19)9-16-6-4-2/h7-9,17-19H,3-6H2,1-2H3/b15-8+,16-9+
• InChIKey: POTMNJGLWRHTLD-BVXMOGEKSA-N
• XLogP: 2.46
• TPSA: 85.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.32
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(propyliminomethyl)benzene-1,3,5-triol?

The IUPAC name of 2,4-bis(propyliminomethyl)benzene-1,3,5-triol (CID 137225203) is 2,4-bis(propyliminomethyl)benzene-1,3,5-triol.

What is the SMILES notation for 2,4-bis(propyliminomethyl)benzene-1,3,5-triol?

The canonical SMILES for 2,4-bis(propyliminomethyl)benzene-1,3,5-triol is CCC/N=C/c1c(O)cc(O)c(/C=N/CCC)c1O.

What is the InChIKey of 2,4-bis(propyliminomethyl)benzene-1,3,5-triol?

The InChIKey is POTMNJGLWRHTLD-BVXMOGEKSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-5-15-8-10-12(17)7-13(18)11(14(10)19)9-16-6-4-2/h7-9,17-19H,3-6H2,1-2H3/b15-8+,16-9+.

What are the key properties of 2,4-bis(propyliminomethyl)benzene-1,3,5-triol?

2,4-bis(propyliminomethyl)benzene-1,3,5-triol has a molecular weight of 264.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(propyliminomethyl)benzene-1,3,5-triol is sourced from PubChem (CID 137225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137225203 — identifiers, structure, computed properties (public domain)

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