2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride

C10H14Cl3NO — CID 45259685

IUPAC2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride
SMILESCCc1c(Cl)c(C)c(CN)c(O)c1Cl.Cl
InChIInChI=1S/C10H13Cl2NO.ClH/c1-3-6-8(11)5(2)7(4-13)10(14)9(6)12;/h14H,3-4,13H2,1-2H3;1H
InChIKeyPIMWTFSICYLXJF-UHFFFAOYSA-N
MW270.59 g/mol
LogP3.45
Rot. Bonds2

About 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride

2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride (PubChem CID 45259685) has the molecular formula C10H14Cl3NO and a molecular weight of 270.59 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride
PubChem CID45259685
Molecular FormulaC10H14Cl3NO
Molecular Weight270.59 g/mol
Exact Mass269.01
IUPAC Name2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride
SMILESCCc1c(Cl)c(C)c(CN)c(O)c1Cl.Cl
InChIInChI=1S/C10H13Cl2NO.ClH/c1-3-6-8(11)5(2)7(4-13)10(14)9(6)12;/h14H,3-4,13H2,1-2H3;1H
InChIKeyPIMWTFSICYLXJF-UHFFFAOYSA-N
XLogP3.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 53.45
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-5-ethyl-3-methylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride (CID 45259685) is 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride is CCc1c(Cl)c(C)c(CN)c(O)c1Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride?
The InChIKey is PIMWTFSICYLXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO.ClH/c1-3-6-8(11)5(2)7(4-13)10(14)9(6)12;/h14H,3-4,13H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride?
2-(aminomethyl)-4,6-dichloro-5-ethyl-3-methylphenol;hydrochloride has a molecular weight of 270.59 g/mol, XLogP of 3.45, 2 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-5-ethyl-3-methylphenol;hydrochloride is sourced from PubChem (CID 45259685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).