2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine

C16H20N2O2 — CID 66394453

IUPAC2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1ncc(C2Cc3ccccc32)o1
InChIInChI=1S/C16H20N2O2/c1-19-9-8-17-7-6-16-18-11-15(20-16)14-10-12-4-2-3-5-13(12)14/h2-5,11,14,17H,6-10H2,1H3
InChIKeyBEUIQUCBYHMQMJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.14
Rot. Bonds7

About 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine

2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 66394453) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID66394453
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1ncc(C2Cc3ccccc32)o1
InChIInChI=1S/C16H20N2O2/c1-19-9-8-17-7-6-16-18-11-15(20-16)14-10-12-4-2-3-5-13(12)14/h2-5,11,14,17H,6-10H2,1H3
InChIKeyBEUIQUCBYHMQMJ-UHFFFAOYSA-N
XLogP2.14
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine (CID 66394453) is 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1ncc(C2Cc3ccccc32)o1.
What is the InChIKey of 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is BEUIQUCBYHMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-19-9-8-17-7-6-16-18-11-15(20-16)14-10-12-4-2-3-5-13(12)14/h2-5,11,14,17H,6-10H2,1H3.
What are the key properties of 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine?
2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 272.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 66394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).