prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate

C13H16N2O2 — CID 91677290

IUPACprop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate
SMILESC#CCOC(=O)c1cc(NC)ccc1N(C)C
InChIInChI=1S/C13H16N2O2/c1-5-8-17-13(16)11-9-10(14-2)6-7-12(11)15(3)4/h1,6-7,9,14H,8H2,2-4H3
InChIKeyNJUQGJOXKAIPIH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.58
Rot. Bonds4

About prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate

prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate (PubChem CID 91677290) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate
PubChem CID91677290
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameprop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate
SMILESC#CCOC(=O)c1cc(NC)ccc1N(C)C
InChIInChI=1S/C13H16N2O2/c1-5-8-17-13(16)11-9-10(14-2)6-7-12(11)15(3)4/h1,6-7,9,14H,8H2,2-4H3
InChIKeyNJUQGJOXKAIPIH-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate?
The IUPAC name of prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate (CID 91677290) is prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate.
What is the SMILES notation for prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate?
The canonical SMILES for prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate is C#CCOC(=O)c1cc(NC)ccc1N(C)C.
What is the InChIKey of prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate?
The InChIKey is NJUQGJOXKAIPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-5-8-17-13(16)11-9-10(14-2)6-7-12(11)15(3)4/h1,6-7,9,14H,8H2,2-4H3.
What are the key properties of prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate?
prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate has a molecular weight of 232.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate is sourced from PubChem (CID 91677290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).