4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol

C12H17N3O3 — CID 171986525

IUPAC4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol
SMILESCN1CCN=C1NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O3/c1-15-5-4-13-12(15)14-7-11(18)8-2-3-9(16)10(17)6-8/h2-3,6,11,16-18H,4-5,7H2,1H3,(H,13,14)
InChIKeyIACGASOEPIPJGO-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.02
Rot. Bonds3

About 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol

4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol (PubChem CID 171986525) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol
PubChem CID171986525
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol
SMILESCN1CCN=C1NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O3/c1-15-5-4-13-12(15)14-7-11(18)8-2-3-9(16)10(17)6-8/h2-3,6,11,16-18H,4-5,7H2,1H3,(H,13,14)
InChIKeyIACGASOEPIPJGO-UHFFFAOYSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-(2,6-dichlorophenyl)-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethanol
CID 122082808
(1S)-1-(3-chlorophenyl)-2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]ethanol
CID 122095980
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
1-(4-chlorophenyl)-N-methyl-N'-(1-methyl-4,5-dihydroimidazol-2-yl)-N-propylethane-1,2-diamine
CID 120972985
1-methyl-N-[2-[4-(trifluoromethyl)phenyl]propyl]-4,5-dihydroimidazol-2-amine
CID 120972323
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
N-(2-methoxy-2-phenylethyl)-1-methyl-4,5-dihydroimidazol-2-amine
CID 120969485
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
1-methyl-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969753

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol (CID 171986525) is 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol is CN1CCN=C1NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol?
The InChIKey is IACGASOEPIPJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15-5-4-13-12(15)14-7-11(18)8-2-3-9(16)10(17)6-8/h2-3,6,11,16-18H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol?
4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol has a molecular weight of 251.29 g/mol, XLogP of 0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 171986525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).