5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol

C10H17NO4 — CID 70257691

IUPAC5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol
SMILESCOC1C(O)=CC=CC1(NCCO)OC
InChIInChI=1S/C10H17NO4/c1-14-9-8(13)4-3-5-10(9,15-2)11-6-7-12/h3-5,9,11-13H,6-7H2,1-2H3
InChIKeyQKNCUOIZRBMKLS-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.06
Rot. Bonds5

About 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol

5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol (PubChem CID 70257691) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol
PubChem CID70257691
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol
SMILESCOC1C(O)=CC=CC1(NCCO)OC
InChIInChI=1S/C10H17NO4/c1-14-9-8(13)4-3-5-10(9,15-2)11-6-7-12/h3-5,9,11-13H,6-7H2,1-2H3
InChIKeyQKNCUOIZRBMKLS-UHFFFAOYSA-N
XLogP-0.06
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3,5-Trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
CID 70366806
4-[2-[2-(2-Methoxyethylamino)ethoxy]ethoxy]cyclohexa-2,4-dien-1-ol
CID 129195852
1-(Propan-2-ylamino)-3-(6-prop-2-enoxycyclohexa-1,5-dien-1-yl)oxypropan-2-ol
CID 141799991
1-Cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
CID 142468551

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol (CID 70257691) is 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol is COC1C(O)=CC=CC1(NCCO)OC.
What is the InChIKey of 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol?
The InChIKey is QKNCUOIZRBMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-14-9-8(13)4-3-5-10(9,15-2)11-6-7-12/h3-5,9,11-13H,6-7H2,1-2H3.
What are the key properties of 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol?
5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol has a molecular weight of 215.25 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)-5,6-dimethoxycyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 70257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).