3-(6-methyl-1,3-benzoxazol-2-yl)aniline

C14H12N2O — CID 721026

IUPAC3-(6-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2nc(-c3cccc(N)c3)oc2c1
InChIInChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
InChIKeyXTJYRJYREVBTAR-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.39
Rot. Bonds1

About 3-(6-methyl-1,3-benzoxazol-2-yl)aniline

3-(6-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 721026) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(6-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(6-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID721026
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3-(6-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2nc(-c3cccc(N)c3)oc2c1
InChIInChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
InChIKeyXTJYRJYREVBTAR-UHFFFAOYSA-N
XLogP3.39
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.39
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-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-(6-methyl-1,3-benzoxazol-2-yl)aniline (CID 721026) is 3-(6-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-(6-methyl-1,3-benzoxazol-2-yl)aniline is Cc1ccc2nc(-c3cccc(N)c3)oc2c1.
What is the InChIKey of 3-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is XTJYRJYREVBTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3.
What are the key properties of 3-(6-methyl-1,3-benzoxazol-2-yl)aniline?
3-(6-methyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 224.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 721026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).