Methyl 3,4-dihydroxy-5-(propylamino)benzoate

C₁₁H₁₅NO₄ — CID 141277763

About Methyl 3,4-dihydroxy-5-(propylamino)benzoate

Methyl 3,4-dihydroxy-5-(propylamino)benzoate (PubChem CID 141277763) has the molecular formula C₁₁H₁₅NO₄ and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(propylamino)benzoate.

Molecular Properties

• Compound Name: Methyl 3,4-dihydroxy-5-(propylamino)benzoate
• PubChem CID: 141277763
• Molecular Formula: C₁₁H₁₅NO₄
• Molecular Weight: 225.24 g/mol
• Exact Mass: 225.10
• IUPAC Name: methyl 3,4-dihydroxy-5-(propylamino)benzoate
• SMILES: CCCNc1cc(C(=O)OC)cc(O)c1O
• InChI: InChI=1S/C11H15NO4/c1-3-4-12-8-5-7(11(15)16-2)6-9(13)10(8)14/h5-6,12-14H,3-4H2,1-2H3
• InChIKey: DNGUKESLSFVACS-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.24
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3,4-dihydroxy-5-(propylamino)benzoate?

The IUPAC name of Methyl 3,4-dihydroxy-5-(propylamino)benzoate (CID 141277763) is methyl 3,4-dihydroxy-5-(propylamino)benzoate.

What is the SMILES notation for Methyl 3,4-dihydroxy-5-(propylamino)benzoate?

The canonical SMILES for Methyl 3,4-dihydroxy-5-(propylamino)benzoate is CCCNc1cc(C(=O)OC)cc(O)c1O.

What is the InChIKey of Methyl 3,4-dihydroxy-5-(propylamino)benzoate?

The InChIKey is DNGUKESLSFVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-4-12-8-5-7(11(15)16-2)6-9(13)10(8)14/h5-6,12-14H,3-4H2,1-2H3.

What are the key properties of Methyl 3,4-dihydroxy-5-(propylamino)benzoate?

Methyl 3,4-dihydroxy-5-(propylamino)benzoate has a molecular weight of 225.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3,4-dihydroxy-5-(propylamino)benzoate is sourced from PubChem (CID 141277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141277763 — identifiers, structure, computed properties (public domain)

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