6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride

C11H16Cl3NO — CID 45259801

IUPAC6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride
SMILESCC(C)(C)c1c(Cl)cc(CN)c(O)c1Cl.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-11(2,3)8-7(12)4-6(5-14)10(15)9(8)13;/h4,15H,5,14H2,1-3H3;1H
InChIKeyMBCWUJJRWIXKEC-UHFFFAOYSA-N
MW284.61 g/mol
LogP3.88
Rot. Bonds1

About 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride

6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride (PubChem CID 45259801) has the molecular formula C11H16Cl3NO and a molecular weight of 284.61 g/mol. Its IUPAC name is 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride
PubChem CID45259801
Molecular FormulaC11H16Cl3NO
Molecular Weight284.61 g/mol
Exact Mass283.03
IUPAC Name6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride
SMILESCC(C)(C)c1c(Cl)cc(CN)c(O)c1Cl.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-11(2,3)8-7(12)4-6(5-14)10(15)9(8)13;/h4,15H,5,14H2,1-3H3;1H
InChIKeyMBCWUJJRWIXKEC-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 53.88
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)-3-tert-butyl-2,4-dichlorophenol;hydrochloride?
The IUPAC name of 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride (CID 45259801) is 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride is CC(C)(C)c1c(Cl)cc(CN)c(O)c1Cl.Cl.
What is the InChIKey of 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride?
The InChIKey is MBCWUJJRWIXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO.ClH/c1-11(2,3)8-7(12)4-6(5-14)10(15)9(8)13;/h4,15H,5,14H2,1-3H3;1H.
What are the key properties of 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride?
6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride has a molecular weight of 284.61 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-tert-butyl-2,4-dichlorophenol;hydrochloride is sourced from PubChem (CID 45259801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).