4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol

C12H18ClNO3 — CID 54563493

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C12H18ClNO3/c1-12(2,3)14-6-9(16)7-4-5-8(15)11(17)10(7)13/h4-5,9,14-17H,6H2,1-3H3
InChIKeyZSFGFZVHWJGAFS-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.17
Rot. Bonds3

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol

4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol (PubChem CID 54563493) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
PubChem CID54563493
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C12H18ClNO3/c1-12(2,3)14-6-9(16)7-4-5-8(15)11(17)10(7)13/h4-5,9,14-17H,6H2,1-3H3
InChIKeyZSFGFZVHWJGAFS-UHFFFAOYSA-N
XLogP2.17
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
CID 97170295
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
acetic acid;2-[2-(tert-butylamino)-1-hydroxyethyl]-5-fluorophenol
CID 138473211
2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
CID 60900936
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride
CID 67108168
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212
2-(tert-butylamino)-1-(2,5-dimethylphenyl)ethanol
CID 62774526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol (CID 54563493) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol is CC(C)(C)NCC(O)c1ccc(O)c(O)c1Cl.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol?
The InChIKey is ZSFGFZVHWJGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-12(2,3)14-6-9(16)7-4-5-8(15)11(17)10(7)13/h4-5,9,14-17H,6H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol?
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol has a molecular weight of 259.73 g/mol, XLogP of 2.17, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol is sourced from PubChem (CID 54563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).