3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

C13H13NO2 — CID 146368679

IUPAC3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol
SMILESC#CCNCCc1cc(O)c(O)c(C#C)c1
InChIInChI=1S/C13H13NO2/c1-3-6-14-7-5-10-8-11(4-2)13(16)12(15)9-10/h1-2,8-9,14-16H,5-7H2
InChIKeyDUVDYXYGBZYFKH-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.84
Rot. Bonds4

About 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol (PubChem CID 146368679) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol
PubChem CID146368679
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol
SMILESC#CCNCCc1cc(O)c(O)c(C#C)c1
InChIInChI=1S/C13H13NO2/c1-3-6-14-7-5-10-8-11(4-2)13(16)12(15)9-10/h1-2,8-9,14-16H,5-7H2
InChIKeyDUVDYXYGBZYFKH-UHFFFAOYSA-N
XLogP0.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol (CID 146368679) is 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol is C#CCNCCc1cc(O)c(O)c(C#C)c1.
What is the InChIKey of 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol?
The InChIKey is DUVDYXYGBZYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-6-14-7-5-10-8-11(4-2)13(16)12(15)9-10/h1-2,8-9,14-16H,5-7H2.
What are the key properties of 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol?
3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol has a molecular weight of 215.25 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 146368679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).