1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine

C13H19NO — CID 79575110

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine
SMILESCCOCC(NC)C1Cc2ccccc21
InChIInChI=1S/C13H19NO/c1-3-15-9-13(14-2)12-8-10-6-4-5-7-11(10)12/h4-7,12-14H,3,8-9H2,1-2H3
InChIKeyFHCCWAGWVSCKAQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.95
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine (PubChem CID 79575110) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine
PubChem CID79575110
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine
SMILESCCOCC(NC)C1Cc2ccccc21
InChIInChI=1S/C13H19NO/c1-3-15-9-13(14-2)12-8-10-6-4-5-7-11(10)12/h4-7,12-14H,3,8-9H2,1-2H3
InChIKeyFHCCWAGWVSCKAQ-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine (CID 79575110) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine is CCOCC(NC)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine?
The InChIKey is FHCCWAGWVSCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-15-9-13(14-2)12-8-10-6-4-5-7-11(10)12/h4-7,12-14H,3,8-9H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine has a molecular weight of 205.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine is sourced from PubChem (CID 79575110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).