4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol

C11H19NO3 — CID 71066860

IUPAC4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol
SMILESCC(C)NCC(O)C1C=C(O)C(O)=CC1
InChIInChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h4-5,7-8,11-15H,3,6H2,1-2H3
InChIKeyUZVYSODGSUOZGS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.25
Rot. Bonds4

About 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol (PubChem CID 71066860) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol
PubChem CID71066860
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol
SMILESCC(C)NCC(O)C1C=C(O)C(O)=CC1
InChIInChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h4-5,7-8,11-15H,3,6H2,1-2H3
InChIKeyUZVYSODGSUOZGS-UHFFFAOYSA-N
XLogP1.25
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol with MolForge

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Related Compounds

(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol
CID 127034625
1-[1-(Ethylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
CID 67420179
1-[2-(Ethylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
CID 67420181
1-(1-Hydroxyethyl)-6-(methylamino)cyclohexa-2,4-dien-1-ol
CID 69744657
6-Ethyl-1-(2-hydroxyethylamino)cyclohexa-2,4-dien-1-ol
CID 70525083
5-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
CID 71066905
6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol
CID 140516185
1-[(1R)-1-hydroxyethyl]-6-(methylamino)cyclohexa-2,4-dien-1-ol
CID 153700942
1-[1-Hydroxy-2-(methylamino)ethyl]cyclohexa-2,4-dien-1-ol
CID 154389573
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-dien-1-ol
CID 163748243
5-[2-(Tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol
CID 163775367
4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol
CID 170317618

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol (CID 71066860) is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol is CC(C)NCC(O)C1C=C(O)C(O)=CC1.
What is the InChIKey of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol?
The InChIKey is UZVYSODGSUOZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h4-5,7-8,11-15H,3,6H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol?
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol has a molecular weight of 213.28 g/mol, XLogP of 1.25, 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]cyclohexa-2,6-diene-1,2-diol is sourced from PubChem (CID 71066860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).