ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol

C13H22N2O — CID 171659847

IUPACethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol
SMILESC#Cc1cnc(C(C)(C)O)n1C(C)C.CC
InChIInChI=1S/C11H16N2O.C2H6/c1-6-9-7-12-10(11(4,5)14)13(9)8(2)3;1-2/h1,7-8,14H,2-5H3;1-2H3
InChIKeyGTEKZXVDMFHEAI-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.70
Rot. Bonds2

About ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol

ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol (PubChem CID 171659847) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Nameethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol
PubChem CID171659847
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Nameethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol
SMILESC#Cc1cnc(C(C)(C)O)n1C(C)C.CC
InChIInChI=1S/C11H16N2O.C2H6/c1-6-9-7-12-10(11(4,5)14)13(9)8(2)3;1-2/h1,7-8,14H,2-5H3;1-2H3
InChIKeyGTEKZXVDMFHEAI-UHFFFAOYSA-N
XLogP2.70
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol?
The IUPAC name of ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol (CID 171659847) is ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol.
What is the SMILES notation for ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol?
The canonical SMILES for ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol is C#Cc1cnc(C(C)(C)O)n1C(C)C.CC.
What is the InChIKey of ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol?
The InChIKey is GTEKZXVDMFHEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C2H6/c1-6-9-7-12-10(11(4,5)14)13(9)8(2)3;1-2/h1,7-8,14H,2-5H3;1-2H3.
What are the key properties of ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol?
ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol has a molecular weight of 222.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-ethynyl-1-propan-2-ylimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 171659847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).