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

C12H15N3O3 — CID 79891097

IUPAC2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C12H15N3O3/c13-8-1-2-10-11(5-8)18-12(15-10)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15)
InChIKeyTXJBLHQBYMPRLA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.24
Rot. Bonds3

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

2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79891097) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79891097
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C12H15N3O3/c13-8-1-2-10-11(5-8)18-12(15-10)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15)
InChIKeyTXJBLHQBYMPRLA-UHFFFAOYSA-N
XLogP1.24
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine 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 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine (CID 79891097) is 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCC3COCCO3)oc2c1.
What is the InChIKey of 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is TXJBLHQBYMPRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-1-2-10-11(5-8)18-12(15-10)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15).
What are the key properties of 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 249.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79891097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).