5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol

C11H17NO3 — CID 117301904

IUPAC5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
SMILESCNCC(O)c1cc(O)c(O)c(C)c1C
InChIInChI=1S/C11H17NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,10,12-15H,5H2,1-3H3
InChIKeyDNTYPUFCOCSCBZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.97
Rot. Bonds3

About 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol

5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol (PubChem CID 117301904) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
PubChem CID117301904
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
SMILESCNCC(O)c1cc(O)c(O)c(C)c1C
InChIInChI=1S/C11H17NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,10,12-15H,5H2,1-3H3
InChIKeyDNTYPUFCOCSCBZ-UHFFFAOYSA-N
XLogP0.97
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.97
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

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-3-methylbenzene-1,2-diol
CID 67042709
2-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-3,6-dimethylphenol
CID 84793313
5-[1-hydroxy-2-(methylamino)ethyl]-4-methoxy-2-methylphenol
CID 117301897
1-(2-fluoro-4,5-dimethylphenyl)-2-(methylamino)ethanol
CID 84774389
3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol
CID 117335501
4-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-5-propan-2-ylphenol
CID 117465267
1-(4-bromo-2,3-dimethylphenyl)-2-(methylamino)ethanol
CID 84805808
5-bromo-4-chloro-2-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 84811957
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanol
CID 84785782
1-(5-chloro-2-fluoro-4-methylphenyl)-2-(methylamino)ethanol
CID 84683301
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
4-chloro-2-[1-hydroxy-2-(methylamino)ethyl]-3,5,6-trimethylphenol
CID 117108193

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol?
The IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol (CID 117301904) is 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol.
What is the SMILES notation for 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol?
The canonical SMILES for 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol is CNCC(O)c1cc(O)c(O)c(C)c1C.
What is the InChIKey of 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol?
The InChIKey is DNTYPUFCOCSCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,10,12-15H,5H2,1-3H3.
What are the key properties of 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol?
5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol is sourced from PubChem (CID 117301904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).