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

C11H18ClNO3 — CID 5807

IUPAC4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
InChIKeyIROWCYIEJAOFOW-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.55
Rot. Bonds4

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

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 5807) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride
PubChem CID5807
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
InChIKeyIROWCYIEJAOFOW-UHFFFAOYSA-N
XLogP1.55
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride (CID 5807) is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride is CC(C)NCC(O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is IROWCYIEJAOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H.
What are the key properties of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 1.55, 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;hydrochloride is sourced from PubChem (CID 5807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).