4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

C11H17NO3 — CID 3779

IUPAC4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChIKeyJWZZKOKVBUJMES-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.13
Rot. Bonds4

About 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (PubChem CID 3779) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
PubChem CID3779
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChIKeyJWZZKOKVBUJMES-UHFFFAOYSA-N
XLogP1.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.13
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-[1-hydroxy-2-(propan-2-ylamino)ethyl]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
Terbutaline
CID 5403
Nylidrin
CID 4567
Fenoterol
CID 3343
Dobutamine
CID 36811
Metaproterenol
CID 4086
(+-)-Adrenaline
CID 838
Etilefrine
CID 3306
Isoetharine
CID 3762

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (CID 3779) is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is CC(C)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The InChIKey is JWZZKOKVBUJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 3779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).