2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde

C13H15NO2 — CID 84682785

IUPAC2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
SMILESCC(C)(C)c1nc2cc(CC=O)ccc2o1
InChIInChI=1S/C13H15NO2/c1-13(2,3)12-14-10-8-9(6-7-15)4-5-11(10)16-12/h4-5,7-8H,6H2,1-3H3
InChIKeyVYJLJFIBTFERCS-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.87
Rot. Bonds2

About 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde

2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde (PubChem CID 84682785) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
PubChem CID84682785
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
SMILESCC(C)(C)c1nc2cc(CC=O)ccc2o1
InChIInChI=1S/C13H15NO2/c1-13(2,3)12-14-10-8-9(6-7-15)4-5-11(10)16-12/h4-5,7-8H,6H2,1-3H3
InChIKeyVYJLJFIBTFERCS-UHFFFAOYSA-N
XLogP2.87
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazole
CID 117434079
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(methylamino)ethanone
CID 117368327
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82294745
N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 82357751
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 122642760
1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 117401713
1-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]propan-2-amine
CID 84704388
2-ethyl-2-(5-ethyl-1,3-benzoxazol-2-yl)butan-1-amine
CID 115430668
methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117412370
[1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopentyl]methanamine
CID 117434048
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde?
The IUPAC name of 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde (CID 84682785) is 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde is CC(C)(C)c1nc2cc(CC=O)ccc2o1.
What is the InChIKey of 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde?
The InChIKey is VYJLJFIBTFERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)12-14-10-8-9(6-7-15)4-5-11(10)16-12/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde?
2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde has a molecular weight of 217.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde is sourced from PubChem (CID 84682785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).