5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol

C12H21NO3 — CID 163872284

IUPAC5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol
SMILESCC(C)(C)NCC(O)C1=CC(O)=CC(O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4,6,10-11,13-16H,5,7H2,1-3H3
InChIKeyPLWHXWYQHPWFOB-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.87
Rot. Bonds3

About 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol

5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol (PubChem CID 163872284) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol
PubChem CID163872284
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol
SMILESCC(C)(C)NCC(O)C1=CC(O)=CC(O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4,6,10-11,13-16H,5,7H2,1-3H3
InChIKeyPLWHXWYQHPWFOB-UHFFFAOYSA-N
XLogP0.87
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89194769
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4-[1-Hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol
CID 130324709
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol?
The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol (CID 163872284) is 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol.
What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol?
The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol is CC(C)(C)NCC(O)C1=CC(O)=CC(O)C1.
What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol?
The InChIKey is PLWHXWYQHPWFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4,6,10-11,13-16H,5,7H2,1-3H3.
What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol?
5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol has a molecular weight of 227.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol is sourced from PubChem (CID 163872284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).