2-(aminomethyl)-3,4,6-trichlorophenol

C7H6Cl3NO — CID 12652166

IUPAC2-(aminomethyl)-3,4,6-trichlorophenol
SMILESNCc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H6Cl3NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H,2,11H2
InChIKeyZKOOKXLPQGZFCQ-UHFFFAOYSA-N
MW226.49 g/mol
LogP2.81
Rot. Bonds1

About 2-(aminomethyl)-3,4,6-trichlorophenol

2-(aminomethyl)-3,4,6-trichlorophenol (PubChem CID 12652166) has the molecular formula C7H6Cl3NO and a molecular weight of 226.49 g/mol. Its IUPAC name is 2-(aminomethyl)-3,4,6-trichlorophenol.

Molecular Properties

Compound Name2-(aminomethyl)-3,4,6-trichlorophenol
PubChem CID12652166
Molecular FormulaC7H6Cl3NO
Molecular Weight226.49 g/mol
Exact Mass224.95
IUPAC Name2-(aminomethyl)-3,4,6-trichlorophenol
SMILESNCc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H6Cl3NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H,2,11H2
InChIKeyZKOOKXLPQGZFCQ-UHFFFAOYSA-N
XLogP2.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,4,6-trichlorophenol?
The IUPAC name of 2-(aminomethyl)-3,4,6-trichlorophenol (CID 12652166) is 2-(aminomethyl)-3,4,6-trichlorophenol.
What is the SMILES notation for 2-(aminomethyl)-3,4,6-trichlorophenol?
The canonical SMILES for 2-(aminomethyl)-3,4,6-trichlorophenol is NCc1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-3,4,6-trichlorophenol?
The InChIKey is ZKOOKXLPQGZFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H,2,11H2.
What are the key properties of 2-(aminomethyl)-3,4,6-trichlorophenol?
2-(aminomethyl)-3,4,6-trichlorophenol has a molecular weight of 226.49 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,4,6-trichlorophenol is sourced from PubChem (CID 12652166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).