2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride

C₁₂H₁₉Cl₂NO₂ — CID 21430750

About 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride

2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride (PubChem CID 21430750) has the molecular formula C₁₂H₁₉Cl₂NO₂ and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride.

Molecular Properties

• Compound Name: 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride
• PubChem CID: 21430750
• Molecular Formula: C₁₂H₁₉Cl₂NO₂
• Molecular Weight: 280.20 g/mol
• Exact Mass: 279.08
• IUPAC Name: 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride
• SMILES: COc1c(C(C)(C)C)cc(Cl)c(O)c1CN.Cl
• InChI: InChI=1S/C12H18ClNO2.ClH/c1-12(2,3)8-5-9(13)10(15)7(6-14)11(8)16-4;/h5,15H,6,14H2,1-4H3;1H
• InChIKey: ICTOVYAFJIAYKD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.20
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride?

The IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride (CID 21430750) is 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride.

What is the SMILES notation for 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride?

The canonical SMILES for 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride is COc1c(C(C)(C)C)cc(Cl)c(O)c1CN.Cl.

What is the InChIKey of 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride?

The InChIKey is ICTOVYAFJIAYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2.ClH/c1-12(2,3)8-5-9(13)10(15)7(6-14)11(8)16-4;/h5,15H,6,14H2,1-4H3;1H.

What are the key properties of 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride?

2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride has a molecular weight of 280.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 21430750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21430750 — identifiers, structure, computed properties (public domain)

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