3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

C15H14N2O — CID 721040

IUPAC3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(C)c2oc(-c3cccc(N)c3)nc2c1
InChIInChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3
InChIKeyWZPIBINNNLSKNQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.69
Rot. Bonds1

About 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 721040) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline
PubChem CID721040
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(C)c2oc(-c3cccc(N)c3)nc2c1
InChIInChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3
InChIKeyWZPIBINNNLSKNQ-UHFFFAOYSA-N
XLogP3.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
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5-Nitro-2-phenyl-1,3-benzoxazole
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L 697639
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2-(2-Benzoxazolyl)phenol
CID 13269
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2,5-Dimethylbenzoxazole
CID 21884

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline (CID 721040) is 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline is Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1.
What is the InChIKey of 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is WZPIBINNNLSKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline?
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 238.29 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 721040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).