[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine

C11H15NO — CID 146482589

IUPAC[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine
SMILESCCC1=CC2C=CC=C(OCN)[C@@H]12
InChIInChI=1S/C11H15NO/c1-2-8-6-9-4-3-5-10(11(8)9)13-7-12/h3-6,9,11H,2,7,12H2,1H3/t9?,11-/m0/s1
InChIKeyDWFXOHYTKXHLTM-UMJHXOGRSA-N
MW177.25 g/mol
LogP1.96
Rot. Bonds3

About [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine

[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine (PubChem CID 146482589) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine.

Molecular Properties

Compound Name[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine
PubChem CID146482589
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine
SMILESCCC1=CC2C=CC=C(OCN)[C@@H]12
InChIInChI=1S/C11H15NO/c1-2-8-6-9-4-3-5-10(11(8)9)13-7-12/h3-6,9,11H,2,7,12H2,1H3/t9?,11-/m0/s1
InChIKeyDWFXOHYTKXHLTM-UMJHXOGRSA-N
XLogP1.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine?
The IUPAC name of [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine (CID 146482589) is [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine.
What is the SMILES notation for [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine?
The canonical SMILES for [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine is CCC1=CC2C=CC=C(OCN)[C@@H]12.
What is the InChIKey of [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine?
The InChIKey is DWFXOHYTKXHLTM-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-8-6-9-4-3-5-10(11(8)9)13-7-12/h3-6,9,11H,2,7,12H2,1H3/t9?,11-/m0/s1.
What are the key properties of [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine?
[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine has a molecular weight of 177.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine is sourced from PubChem (CID 146482589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).