5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol

C9H15NO2 — CID 155011439

IUPAC5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol
SMILESCNCCC1=CC=CC(O)(O)C1
InChIInChI=1S/C9H15NO2/c1-10-6-4-8-3-2-5-9(11,12)7-8/h2-3,5,10-12H,4,6-7H2,1H3
InChIKeyKSKLELCANYHPAA-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.16
Rot. Bonds3

About 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol

5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol (PubChem CID 155011439) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol
PubChem CID155011439
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol
SMILESCNCCC1=CC=CC(O)(O)C1
InChIInChI=1S/C9H15NO2/c1-10-6-4-8-3-2-5-9(11,12)7-8/h2-3,5,10-12H,4,6-7H2,1H3
InChIKeyKSKLELCANYHPAA-UHFFFAOYSA-N
XLogP0.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol (CID 155011439) is 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol is CNCCC1=CC=CC(O)(O)C1.
What is the InChIKey of 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol?
The InChIKey is KSKLELCANYHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-4-8-3-2-5-9(11,12)7-8/h2-3,5,10-12H,4,6-7H2,1H3.
What are the key properties of 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol?
5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol has a molecular weight of 169.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 155011439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).