tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride

C14H24ClNO2 — CID 110177996

IUPACtert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride
SMILESCc1cc(C(O)C[NH2+]C(C)(C)C)cc(C)c1O.[Cl-]
InChIInChI=1S/C14H23NO2.ClH/c1-9-6-11(7-10(2)13(9)17)12(16)8-15-14(3,4)5;/h6-7,12,15-17H,8H2,1-5H3;1H
InChIKeySFRQWGYOMZWVAR-UHFFFAOYSA-N
MW273.80 g/mol
LogP-1.59
Rot. Bonds3

About tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride

tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride (PubChem CID 110177996) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride.

Molecular Properties

Compound Nametert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride
PubChem CID110177996
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Nametert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride
SMILESCc1cc(C(O)C[NH2+]C(C)(C)C)cc(C)c1O.[Cl-]
InChIInChI=1S/C14H23NO2.ClH/c1-9-6-11(7-10(2)13(9)17)12(16)8-15-14(3,4)5;/h6-7,12,15-17H,8H2,1-5H3;1H
InChIKeySFRQWGYOMZWVAR-UHFFFAOYSA-N
XLogP-1.59
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride?
The IUPAC name of tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride (CID 110177996) is tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride.
What is the SMILES notation for tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride?
The canonical SMILES for tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride is Cc1cc(C(O)C[NH2+]C(C)(C)C)cc(C)c1O.[Cl-].
What is the InChIKey of tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride?
The InChIKey is SFRQWGYOMZWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.ClH/c1-9-6-11(7-10(2)13(9)17)12(16)8-15-14(3,4)5;/h6-7,12,15-17H,8H2,1-5H3;1H.
What are the key properties of tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride?
tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride has a molecular weight of 273.80 g/mol, XLogP of -1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]azanium chloride is sourced from PubChem (CID 110177996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).