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

C9H12Cl3NO — CID 45259832

IUPAC6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride
SMILESCCc1c(Cl)cc(CN)c(O)c1Cl.Cl
InChIInChI=1S/C9H11Cl2NO.ClH/c1-2-6-7(10)3-5(4-12)9(13)8(6)11;/h3,13H,2,4,12H2,1H3;1H
InChIKeyGPLJWJBWVUJBIF-UHFFFAOYSA-N
MW256.56 g/mol
LogP3.14
Rot. Bonds2

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

6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride (PubChem CID 45259832) has the molecular formula C9H12Cl3NO and a molecular weight of 256.56 g/mol. Its IUPAC name is 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride
PubChem CID45259832
Molecular FormulaC9H12Cl3NO
Molecular Weight256.56 g/mol
Exact Mass255.00
IUPAC Name6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride
SMILESCCc1c(Cl)cc(CN)c(O)c1Cl.Cl
InChIInChI=1S/C9H11Cl2NO.ClH/c1-2-6-7(10)3-5(4-12)9(13)8(6)11;/h3,13H,2,4,12H2,1H3;1H
InChIKeyGPLJWJBWVUJBIF-UHFFFAOYSA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 53.14
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 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride?
The IUPAC name of 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride (CID 45259832) is 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride is CCc1c(Cl)cc(CN)c(O)c1Cl.Cl.
What is the InChIKey of 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride?
The InChIKey is GPLJWJBWVUJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO.ClH/c1-2-6-7(10)3-5(4-12)9(13)8(6)11;/h3,13H,2,4,12H2,1H3;1H.
What are the key properties of 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride?
6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride has a molecular weight of 256.56 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2,4-dichloro-3-ethylphenol;hydrochloride is sourced from PubChem (CID 45259832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).