2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine

C15H15N3O2 — CID 79893139

IUPAC2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCCOc3ccccc3)nc12
InChIInChI=1S/C15H15N3O2/c16-12-7-4-8-13-14(12)18-15(20-13)17-9-10-19-11-5-2-1-3-6-11/h1-8H,9-10,16H2,(H,17,18)
InChIKeyQXPKWLSSSIFPQI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.90
Rot. Bonds5

About 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine

2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893139) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893139
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCCOc3ccccc3)nc12
InChIInChI=1S/C15H15N3O2/c16-12-7-4-8-13-14(12)18-15(20-13)17-9-10-19-11-5-2-1-3-6-11/h1-8H,9-10,16H2,(H,17,18)
InChIKeyQXPKWLSSSIFPQI-UHFFFAOYSA-N
XLogP2.90
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-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-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine (CID 79893139) is 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCCOc3ccccc3)nc12.
What is the InChIKey of 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is QXPKWLSSSIFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-12-7-4-8-13-14(12)18-15(20-13)17-9-10-19-11-5-2-1-3-6-11/h1-8H,9-10,16H2,(H,17,18).
What are the key properties of 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 269.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).