2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride

C8H10Cl3NO — CID 45259773

IUPAC2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride
SMILESCc1c(Cl)cc(Cl)c(O)c1CN.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4-5(3-11)8(12)7(10)2-6(4)9;/h2,12H,3,11H2,1H3;1H
InChIKeyMIHKZIZNGPWWLD-UHFFFAOYSA-N
MW242.53 g/mol
LogP2.89
Rot. Bonds1

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

2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride (PubChem CID 45259773) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride
PubChem CID45259773
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Name2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride
SMILESCc1c(Cl)cc(Cl)c(O)c1CN.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4-5(3-11)8(12)7(10)2-6(4)9;/h2,12H,3,11H2,1H3;1H
InChIKeyMIHKZIZNGPWWLD-UHFFFAOYSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 52.89
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-dichloro-3-methylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride (CID 45259773) is 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride is Cc1c(Cl)cc(Cl)c(O)c1CN.Cl.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride?
The InChIKey is MIHKZIZNGPWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO.ClH/c1-4-5(3-11)8(12)7(10)2-6(4)9;/h2,12H,3,11H2,1H3;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride?
2-(aminomethyl)-4,6-dichloro-3-methylphenol;hydrochloride has a molecular weight of 242.53 g/mol, XLogP of 2.89, 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-dichloro-3-methylphenol;hydrochloride is sourced from PubChem (CID 45259773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).