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

C11H17NO3 — CID 3779

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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'}

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Related Compounds

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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?
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).