Methyl 4-(methylamino)-3-propanimidoylbenzoate

C₁₂H₁₆N₂O₂ — CID 123868195

About Methyl 4-(methylamino)-3-propanimidoylbenzoate

Methyl 4-(methylamino)-3-propanimidoylbenzoate (PubChem CID 123868195) has the molecular formula C₁₂H₁₆N₂O₂ and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-(methylamino)-3-propanimidoylbenzoate.

Molecular Properties

• Compound Name: Methyl 4-(methylamino)-3-propanimidoylbenzoate
• PubChem CID: 123868195
• Molecular Formula: C₁₂H₁₆N₂O₂
• Molecular Weight: 220.27 g/mol
• Exact Mass: 220.12
• IUPAC Name: methyl 4-(methylamino)-3-propanimidoylbenzoate
• SMILES: [H]/N=C(\CC)c1cc(C(=O)OC)ccc1NC
• InChI: InChI=1S/C12H16N2O2/c1-4-10(13)9-7-8(12(15)16-3)5-6-11(9)14-2/h5-7,13-14H,4H2,1-3H3/b13-10+
• InChIKey: KPKOBWQARQRQIN-JLHYYAGUSA-N
• XLogP: 2.29
• TPSA: 62.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	220.27
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-(methylamino)-3-propanimidoylbenzoate?

The IUPAC name of Methyl 4-(methylamino)-3-propanimidoylbenzoate (CID 123868195) is methyl 4-(methylamino)-3-propanimidoylbenzoate.

What is the SMILES notation for Methyl 4-(methylamino)-3-propanimidoylbenzoate?

The canonical SMILES for Methyl 4-(methylamino)-3-propanimidoylbenzoate is [H]/N=C(\CC)c1cc(C(=O)OC)ccc1NC.

What is the InChIKey of Methyl 4-(methylamino)-3-propanimidoylbenzoate?

The InChIKey is KPKOBWQARQRQIN-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-10(13)9-7-8(12(15)16-3)5-6-11(9)14-2/h5-7,13-14H,4H2,1-3H3/b13-10+.

What are the key properties of Methyl 4-(methylamino)-3-propanimidoylbenzoate?

Methyl 4-(methylamino)-3-propanimidoylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-(methylamino)-3-propanimidoylbenzoate is sourced from PubChem (CID 123868195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123868195 — identifiers, structure, computed properties (public domain)

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