2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride

C15H26ClNO — CID 45259771

IUPAC2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(O)c(CN)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C15H25NO.ClH/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10;/h7-8,17H,9,16H2,1-6H3;1H
InChIKeyQGKYJXDBHPYJCN-UHFFFAOYSA-N
MW271.83 g/mol
LogP3.87
Rot. Bonds1

About 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride

2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride (PubChem CID 45259771) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride
PubChem CID45259771
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Name2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(O)c(CN)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C15H25NO.ClH/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10;/h7-8,17H,9,16H2,1-6H3;1H
InChIKeyQGKYJXDBHPYJCN-UHFFFAOYSA-N
XLogP3.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 53.87
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)-3,5-ditert-butylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride (CID 45259771) is 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc(O)c(CN)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride?
The InChIKey is QGKYJXDBHPYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.ClH/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10;/h7-8,17H,9,16H2,1-6H3;1H.
What are the key properties of 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride?
2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride has a molecular weight of 271.83 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,5-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 45259771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).