3-ethynyl-N-(oxan-4-yl)pyridin-2-amine

C12H14N2O — CID 87270673

IUPAC3-ethynyl-N-(oxan-4-yl)pyridin-2-amine
SMILESC#Cc1cccnc1NC1CCOCC1
InChIInChI=1S/C12H14N2O/c1-2-10-4-3-7-13-12(10)14-11-5-8-15-9-6-11/h1,3-4,7,11H,5-6,8-9H2,(H,13,14)
InChIKeyYOPGTUKZQPACKR-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.65
Rot. Bonds2

About 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine

3-ethynyl-N-(oxan-4-yl)pyridin-2-amine (PubChem CID 87270673) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-ethynyl-N-(oxan-4-yl)pyridin-2-amine
PubChem CID87270673
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-ethynyl-N-(oxan-4-yl)pyridin-2-amine
SMILESC#Cc1cccnc1NC1CCOCC1
InChIInChI=1S/C12H14N2O/c1-2-10-4-3-7-13-12(10)14-11-5-8-15-9-6-11/h1,3-4,7,11H,5-6,8-9H2,(H,13,14)
InChIKeyYOPGTUKZQPACKR-UHFFFAOYSA-N
XLogP1.65
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine (CID 87270673) is 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine is C#Cc1cccnc1NC1CCOCC1.
What is the InChIKey of 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine?
The InChIKey is YOPGTUKZQPACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-10-4-3-7-13-12(10)14-11-5-8-15-9-6-11/h1,3-4,7,11H,5-6,8-9H2,(H,13,14).
What are the key properties of 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine?
3-ethynyl-N-(oxan-4-yl)pyridin-2-amine has a molecular weight of 202.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 87270673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).