2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine

C15H15N3O2 — CID 79890647

IUPAC2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Nc2nc3cc(N)ccc3o2)cc1C
InChIInChI=1S/C15H15N3O2/c1-9-7-11(4-6-13(9)19-2)17-15-18-12-8-10(16)3-5-14(12)20-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyCJVNHLDZWYUCMR-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.47
Rot. Bonds3

About 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890647) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890647
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Nc2nc3cc(N)ccc3o2)cc1C
InChIInChI=1S/C15H15N3O2/c1-9-7-11(4-6-13(9)19-2)17-15-18-12-8-10(16)3-5-14(12)20-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyCJVNHLDZWYUCMR-UHFFFAOYSA-N
XLogP3.47
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.47
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-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine (CID 79890647) is 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine is COc1ccc(Nc2nc3cc(N)ccc3o2)cc1C.
What is the InChIKey of 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is CJVNHLDZWYUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-7-11(4-6-13(9)19-2)17-15-18-12-8-10(16)3-5-14(12)20-15/h3-8H,16H2,1-2H3,(H,17,18).
What are the key properties of 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 269.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).