3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate

C11H14N2O2 — CID 135362395

IUPAC3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate
SMILESCC(=O)OCC#CC1(C)C=CC=CN1N
InChIInChI=1S/C11H14N2O2/c1-10(14)15-9-5-7-11(2)6-3-4-8-13(11)12/h3-4,6,8H,9,12H2,1-2H3
InChIKeyHNLMYKOKFQSHIU-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.57
Rot. Bonds1

About 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate

3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate (PubChem CID 135362395) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate.

Molecular Properties

Compound Name3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate
PubChem CID135362395
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate
SMILESCC(=O)OCC#CC1(C)C=CC=CN1N
InChIInChI=1S/C11H14N2O2/c1-10(14)15-9-5-7-11(2)6-3-4-8-13(11)12/h3-4,6,8H,9,12H2,1-2H3
InChIKeyHNLMYKOKFQSHIU-UHFFFAOYSA-N
XLogP0.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate?
The IUPAC name of 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate (CID 135362395) is 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate.
What is the SMILES notation for 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate?
The canonical SMILES for 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate is CC(=O)OCC#CC1(C)C=CC=CN1N.
What is the InChIKey of 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate?
The InChIKey is HNLMYKOKFQSHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-10(14)15-9-5-7-11(2)6-3-4-8-13(11)12/h3-4,6,8H,9,12H2,1-2H3.
What are the key properties of 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate?
3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate has a molecular weight of 206.24 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methyl-2-pyridinyl)prop-2-ynyl acetate is sourced from PubChem (CID 135362395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).