4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid

C₁₃H₁₈ClNO₃ — CID 102536590

About 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid

4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid (PubChem CID 102536590) has the molecular formula C₁₃H₁₈ClNO₃ and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
• PubChem CID: 102536590
• Molecular Formula: C₁₃H₁₈ClNO₃
• Molecular Weight: 271.74 g/mol
• Exact Mass: 271.10
• IUPAC Name: 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
• SMILES: CCOc1ccc(CNCCCC(=O)O)cc1Cl
• InChI: InChI=1S/C13H18ClNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17)
• InChIKey: VKNKPBONWFDHOF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.74
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?

The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid (CID 102536590) is 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid.

What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?

The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid is CCOc1ccc(CNCCCC(=O)O)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?

The InChIKey is VKNKPBONWFDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17).

What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?

4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 102536590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102536590 — identifiers, structure, computed properties (public domain)

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