2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride

C₉H₁₂Cl₂INO₃ — CID 45264051

About 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride

2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride (PubChem CID 45264051) has the molecular formula C₉H₁₂Cl₂INO₃ and a molecular weight of 380.01 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

• Compound Name: 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride
• PubChem CID: 45264051
• Molecular Formula: C₉H₁₂Cl₂INO₃
• Molecular Weight: 380.01 g/mol
• Exact Mass: 378.92
• IUPAC Name: 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride
• SMILES: COc1c(Cl)c(OC)c(CN)c(O)c1I.Cl
• InChI: InChI=1S/C9H11ClINO3.ClH/c1-14-8-4(3-12)7(13)6(11)9(15-2)5(8)10;/h13H,3,12H2,1-2H3;1H
• InChIKey: BXCZJLHEOSBFBL-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 64.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.01
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride?

The IUPAC name of 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride (CID 45264051) is 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride.

What is the SMILES notation for 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride?

The canonical SMILES for 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride is COc1c(Cl)c(OC)c(CN)c(O)c1I.Cl.

What is the InChIKey of 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride?

The InChIKey is BXCZJLHEOSBFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClINO3.ClH/c1-14-8-4(3-12)7(13)6(11)9(15-2)5(8)10;/h13H,3,12H2,1-2H3;1H.

What are the key properties of 2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride?

2-(aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 380.01 g/mol, XLogP of 2.55, 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-6-iodo-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 45264051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45264051 — identifiers, structure, computed properties (public domain)

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