2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride

C7H6Cl5NO — CID 45264171

IUPAC2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride
SMILESCl.NCc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H5Cl4NO.ClH/c8-3-2(1-12)7(13)6(11)5(10)4(3)9;/h13H,1,12H2;1H
InChIKeyPYJBRSSPXWAOEM-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.89
Rot. Bonds1

About 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride

2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride (PubChem CID 45264171) has the molecular formula C7H6Cl5NO and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride
PubChem CID45264171
Molecular FormulaC7H6Cl5NO
Molecular Weight297.40 g/mol
Exact Mass294.89
IUPAC Name2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride
SMILESCl.NCc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H5Cl4NO.ClH/c8-3-2(1-12)7(13)6(11)5(10)4(3)9;/h13H,1,12H2;1H
InChIKeyPYJBRSSPXWAOEM-UHFFFAOYSA-N
XLogP3.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.89
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride (CID 45264171) is 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride is Cl.NCc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride?
The InChIKey is PYJBRSSPXWAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl4NO.ClH/c8-3-2(1-12)7(13)6(11)5(10)4(3)9;/h13H,1,12H2;1H.
What are the key properties of 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride?
2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride has a molecular weight of 297.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride is sourced from PubChem (CID 45264171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).