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

C12H19NO3 — CID 25104

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyPHSMOUBHYUFTDM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds3

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

4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 25104) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
PubChem CID25104
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyPHSMOUBHYUFTDM-UHFFFAOYSA-N
XLogP1.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
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'}

Analyze 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Synephrine
CID 7172
Epinephrine
CID 5816
Phenylephrine
CID 6041
Norepinephrine
CID 439260
Salbutamol
CID 2083
Isoproterenol
CID 3779
Terbutaline
CID 5403
Nylidrin
CID 4567
Fenoterol
CID 3343
Dobutamine
CID 36811
Metaproterenol
CID 4086
(+-)-Adrenaline
CID 838

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol (CID 25104) is 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol is CC(C)(C)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is PHSMOUBHYUFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 1.52, 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]benzene-1,2-diol is sourced from PubChem (CID 25104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).