2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine

C13H12N4O — CID 79890232

IUPAC2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccncc3)oc2c1
InChIInChI=1S/C13H12N4O/c14-10-1-2-11-12(7-10)18-13(17-11)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2,(H,16,17)
InChIKeyCYAGRFAESLJLHO-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.42
Rot. Bonds3

About 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine

2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79890232) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79890232
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccncc3)oc2c1
InChIInChI=1S/C13H12N4O/c14-10-1-2-11-12(7-10)18-13(17-11)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2,(H,16,17)
InChIKeyCYAGRFAESLJLHO-UHFFFAOYSA-N
XLogP2.42
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine (CID 79890232) is 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCc3ccncc3)oc2c1.
What is the InChIKey of 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is CYAGRFAESLJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-10-1-2-11-12(7-10)18-13(17-11)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2,(H,16,17).
What are the key properties of 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 240.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79890232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).