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

C7H7Cl4NO — CID 12652167

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

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

2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride (PubChem CID 12652167) has the molecular formula C7H7Cl4NO and a molecular weight of 262.95 g/mol. Its IUPAC name is 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride
PubChem CID12652167
Molecular FormulaC7H7Cl4NO
Molecular Weight262.95 g/mol
Exact Mass260.93
IUPAC Name2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride
SMILESCl.NCc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H6Cl3NO.ClH/c8-4-1-5(9)7(12)3(2-11)6(4)10;/h1,12H,2,11H2;1H
InChIKeyRXTGYJJXGFFXDJ-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_1', 'substructure': 'N/A'}

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Related Compounds

2-(Aminomethyl)-3,4-dichlorophenol
CID 12652210
2-(Aminomethyl)-4,6-dichlorophenol
CID 12652211
2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide
CID 12761792
N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]formamide
CID 12761795
6-(Aminomethyl)-2,3,4-trichlorophenol;hydrochloride
CID 45259691
2-(Aminomethyl)-3,6-dichloro-4-methylphenol;hydrochloride
CID 45259747
2-(Aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride
CID 45259749
2-(Aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride
CID 45259800
2-(Aminomethyl)-3,4,5-trichlorophenol;hydrochloride
CID 45259830
2-(Aminomethyl)-3,4,5,6-tetrachlorophenol;hydrochloride
CID 45264171
(2,3,5-Trichloro-6-methoxyphenyl)methanamine;hydrochloride
CID 12761789
3,4,6-Trichloro-2-(piperidin-1-ylmethyl)phenol
CID 12761790

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride (CID 12652167) is 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride is Cl.NCc1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride?
The InChIKey is RXTGYJJXGFFXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3NO.ClH/c8-4-1-5(9)7(12)3(2-11)6(4)10;/h1,12H,2,11H2;1H.
What are the key properties of 2-(aminomethyl)-3,4,6-trichlorophenol;hydrochloride?
2-(aminomethyl)-3,4,6-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)-3,4,6-trichlorophenol;hydrochloride is sourced from PubChem (CID 12652167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).