2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride

C7H7Cl4NO — CID 45259830

IUPAC2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride
SMILESCl.NCc1c(O)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl3NO.ClH/c8-4-1-5(12)3(2-11)6(9)7(4)10;/h1,12H,2,11H2;1H
InChIKeyFGKPEUDRKTYLFV-UHFFFAOYSA-N
MW262.95 g/mol
LogP3.23
Rot. Bonds1

About 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride

2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride (PubChem CID 45259830) has the molecular formula C7H7Cl4NO and a molecular weight of 262.95 g/mol. Its IUPAC name is 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride
PubChem CID45259830
Molecular FormulaC7H7Cl4NO
Molecular Weight262.95 g/mol
Exact Mass260.93
IUPAC Name2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride
SMILESCl.NCc1c(O)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl3NO.ClH/c8-4-1-5(12)3(2-11)6(9)7(4)10;/h1,12H,2,11H2;1H
InChIKeyFGKPEUDRKTYLFV-UHFFFAOYSA-N
XLogP3.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.95
LogP ≤ 53.23
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride (CID 45259830) is 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride is Cl.NCc1c(O)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride?
The InChIKey is FGKPEUDRKTYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3NO.ClH/c8-4-1-5(12)3(2-11)6(9)7(4)10;/h1,12H,2,11H2;1H.
What are the key properties of 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride?
2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride has a molecular weight of 262.95 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,4,5-trichlorophenol;hydrochloride is sourced from PubChem (CID 45259830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).