2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol

C₉H₁₂ClNO₃ — CID 12652165

About 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol

2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol (PubChem CID 12652165) has the molecular formula C₉H₁₂ClNO₃ and a molecular weight of 217.65 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol.

Molecular Properties

• Compound Name: 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol
• PubChem CID: 12652165
• Molecular Formula: C₉H₁₂ClNO₃
• Molecular Weight: 217.65 g/mol
• Exact Mass: 217.05
• IUPAC Name: 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol
• SMILES: COc1cc(O)c(CN)c(OC)c1Cl
• InChI: InChI=1S/C9H12ClNO3/c1-13-7-3-6(12)5(4-11)9(14-2)8(7)10/h3,12H,4,11H2,1-2H3
• InChIKey: IOQVFQLOAUABRN-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 64.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.65
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol?

The IUPAC name of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol (CID 12652165) is 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol.

What is the SMILES notation for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol?

The canonical SMILES for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol is COc1cc(O)c(CN)c(OC)c1Cl.

What is the InChIKey of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol?

The InChIKey is IOQVFQLOAUABRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-13-7-3-6(12)5(4-11)9(14-2)8(7)10/h3,12H,4,11H2,1-2H3.

What are the key properties of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol?

2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol has a molecular weight of 217.65 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol is sourced from PubChem (CID 12652165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12652165 — identifiers, structure, computed properties (public domain)

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