N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine

C18H18N2O — CID 52917035

IUPACN-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine
SMILESC(#Cc1ccc(NC2CCOCC2)nc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-4-15(5-3-1)6-7-16-8-9-18(19-14-16)20-17-10-12-21-13-11-17/h1-5,8-9,14,17H,10-13H2,(H,19,20)
InChIKeyZJHNHVJDSIORAA-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.07
Rot. Bonds2

About N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine

N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine (PubChem CID 52917035) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine
PubChem CID52917035
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine
SMILESC(#Cc1ccc(NC2CCOCC2)nc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-4-15(5-3-1)6-7-16-8-9-18(19-14-16)20-17-10-12-21-13-11-17/h1-5,8-9,14,17H,10-13H2,(H,19,20)
InChIKeyZJHNHVJDSIORAA-UHFFFAOYSA-N
XLogP3.07
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.07
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 N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine?
The IUPAC name of N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine (CID 52917035) is N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine.
What is the SMILES notation for N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine?
The canonical SMILES for N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine is C(#Cc1ccc(NC2CCOCC2)nc1)c1ccccc1.
What is the InChIKey of N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine?
The InChIKey is ZJHNHVJDSIORAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-4-15(5-3-1)6-7-16-8-9-18(19-14-16)20-17-10-12-21-13-11-17/h1-5,8-9,14,17H,10-13H2,(H,19,20).
What are the key properties of N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine?
N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine has a molecular weight of 278.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-5-(2-phenylethynyl)pyridin-2-amine is sourced from PubChem (CID 52917035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).