5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol

C11H19NO3 — CID 71066905

IUPAC5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESCC(C)NCC(O)C1=CC(O)CC(O)=C1
InChIInChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-4,7,9,11-15H,5-6H2,1-2H3
InChIKeyKZRUHECGYJVIPP-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.48
Rot. Bonds4

About 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol

5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol (PubChem CID 71066905) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
PubChem CID71066905
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESCC(C)NCC(O)C1=CC(O)CC(O)=C1
InChIInChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-4,7,9,11-15H,5-6H2,1-2H3
InChIKeyKZRUHECGYJVIPP-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 169245451
(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
CID 170317612
(3E,5E)-1-(tert-butylamino)-3-ethenyl-5-fluorohepta-3,5-dien-2-ol
CID 172235407
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)ethanol
CID 20196370
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 53704283
5-(Dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
CID 57166834
5-(Dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
CID 57184103
5-(Hydroxymethyl)-2-methyl-4-(2-methylprop-1-enyl)-1,2-dihydropyridin-3-ol
CID 70473481
4-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol
CID 71066860
(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
CID 89102558
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol (CID 71066905) is 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol is CC(C)NCC(O)C1=CC(O)CC(O)=C1.
What is the InChIKey of 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol?
The InChIKey is KZRUHECGYJVIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-4,7,9,11-15H,5-6H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol?
5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol has a molecular weight of 213.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 71066905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).