3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine

C14H12N2O — CID 348698

IUPAC3-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)N
InChIInChI=1S/C14H12N2O/c1-9-5-6-13-12(7-9)16-14(17-13)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
InChIKeyYGMVUJGLTNKWJJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.10
Rot. Bonds1

About 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine

3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine (PubChem CID 348698) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(5-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
PubChem CID348698
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)N
InChIInChI=1S/C14H12N2O/c1-9-5-6-13-12(7-9)16-14(17-13)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
InChIKeyYGMVUJGLTNKWJJ-UHFFFAOYSA-N
XLogP3.10
TPSA52.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity271

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine?
The IUPAC name of 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine (CID 348698) is 3-(5-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine?
The canonical SMILES for 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine is CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)N.
What is the InChIKey of 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine?
The InChIKey is YGMVUJGLTNKWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-9-5-6-13-12(7-9)16-14(17-13)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3.
What are the key properties of 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine?
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine has a molecular weight of 224.26 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine is sourced from PubChem (CID 348698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).