2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine

C17H18N2O — CID 721881

IUPAC2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine
SMILESCC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,18H2,1-3H3
InChIKeyMTHCGFDWRVNWAL-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.37
Rot. Bonds1

About 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine

2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 721881) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine
PubChem CID721881
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine
SMILESCC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,18H2,1-3H3
InChIKeyMTHCGFDWRVNWAL-UHFFFAOYSA-N
XLogP4.37
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine 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-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine (CID 721881) is 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine is CC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is MTHCGFDWRVNWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,18H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine?
2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 266.34 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).