3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde

C17H16N2O3 — CID 15171556

IUPAC3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde
SMILESCCNc1nc2cc(COc3cccc(C=O)c3)ccc2o1
InChIInChI=1S/C17H16N2O3/c1-2-18-17-19-15-9-13(6-7-16(15)22-17)11-21-14-5-3-4-12(8-14)10-20/h3-10H,2,11H2,1H3,(H,18,19)
InChIKeyIKPGQFQNZLRMNZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.65
Rot. Bonds6

About 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde

3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde (PubChem CID 15171556) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde
PubChem CID15171556
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde
SMILESCCNc1nc2cc(COc3cccc(C=O)c3)ccc2o1
InChIInChI=1S/C17H16N2O3/c1-2-18-17-19-15-9-13(6-7-16(15)22-17)11-21-14-5-3-4-12(8-14)10-20/h3-10H,2,11H2,1H3,(H,18,19)
InChIKeyIKPGQFQNZLRMNZ-UHFFFAOYSA-N
XLogP3.65
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde?
The IUPAC name of 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde (CID 15171556) is 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde is CCNc1nc2cc(COc3cccc(C=O)c3)ccc2o1.
What is the InChIKey of 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde?
The InChIKey is IKPGQFQNZLRMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-18-17-19-15-9-13(6-7-16(15)22-17)11-21-14-5-3-4-12(8-14)10-20/h3-10H,2,11H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde?
3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde has a molecular weight of 296.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde is sourced from PubChem (CID 15171556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).