2-(aminomethyl)-4,6-dichlorophenol;hydrochloride

C7H8Cl3NO — CID 119031395

IUPAC2-(aminomethyl)-4,6-dichlorophenol;hydrochloride
SMILESCl.NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C7H7Cl2NO.ClH/c8-5-1-4(3-10)7(11)6(9)2-5;/h1-2,11H,3,10H2;1H
InChIKeyQHSVFTFXNICJBZ-UHFFFAOYSA-N
MW228.51 g/mol
LogP2.58
Rot. Bonds1

About 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride

2-(aminomethyl)-4,6-dichlorophenol;hydrochloride (PubChem CID 119031395) has the molecular formula C7H8Cl3NO and a molecular weight of 228.51 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichlorophenol;hydrochloride
PubChem CID119031395
Molecular FormulaC7H8Cl3NO
Molecular Weight228.51 g/mol
Exact Mass226.97
IUPAC Name2-(aminomethyl)-4,6-dichlorophenol;hydrochloride
SMILESCl.NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C7H7Cl2NO.ClH/c8-5-1-4(3-10)7(11)6(9)2-5;/h1-2,11H,3,10H2;1H
InChIKeyQHSVFTFXNICJBZ-UHFFFAOYSA-N
XLogP2.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride (CID 119031395) is 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride is Cl.NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride?
The InChIKey is QHSVFTFXNICJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO.ClH/c8-5-1-4(3-10)7(11)6(9)2-5;/h1-2,11H,3,10H2;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride?
2-(aminomethyl)-4,6-dichlorophenol;hydrochloride has a molecular weight of 228.51 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 119031395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).