5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol

C10H17NO3 — CID 67556371

IUPAC5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol
SMILESCNCC(O)C1(C)C=CC(O)=C(O)C1
InChIInChI=1S/C10H17NO3/c1-10(9(14)6-11-2)4-3-7(12)8(13)5-10/h3-4,9,11-14H,5-6H2,1-2H3
InChIKeyYSBZJRPANLDCTC-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.86
Rot. Bonds3

About 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol

5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol (PubChem CID 67556371) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol
PubChem CID67556371
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol
SMILESCNCC(O)C1(C)C=CC(O)=C(O)C1
InChIInChI=1S/C10H17NO3/c1-10(9(14)6-11-2)4-3-7(12)8(13)5-10/h3-4,9,11-14H,5-6H2,1-2H3
InChIKeyYSBZJRPANLDCTC-UHFFFAOYSA-N
XLogP0.86
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol (CID 67556371) is 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol is CNCC(O)C1(C)C=CC(O)=C(O)C1.
What is the InChIKey of 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol?
The InChIKey is YSBZJRPANLDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(9(14)6-11-2)4-3-7(12)8(13)5-10/h3-4,9,11-14H,5-6H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol?
5-[1-hydroxy-2-(methylamino)ethyl]-5-methylcyclohexa-1,3-diene-1,2-diol has a molecular weight of 199.25 g/mol, XLogP of 0.86, 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]-5-methylcyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 67556371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).