4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride

C18H27ClN2OS — CID 72941952

IUPAC4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2csc(CN)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6;/h7-8,10,21H,9,19H2,1-6H3;1H
InChIKeyWPWBWGUPSJCKKF-UHFFFAOYSA-N
MW354.95 g/mol
LogP4.99
Rot. Bonds2

About 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride

4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 72941952) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID72941952
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC Name4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2csc(CN)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6;/h7-8,10,21H,9,19H2,1-6H3;1H
InChIKeyWPWBWGUPSJCKKF-UHFFFAOYSA-N
XLogP4.99
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride (CID 72941952) is 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc(-c2csc(CN)n2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is WPWBWGUPSJCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.ClH/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6;/h7-8,10,21H,9,19H2,1-6H3;1H.
What are the key properties of 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride?
4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 354.95 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 72941952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).