8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one

C15H19NO — CID 55106421

IUPAC8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCCc1ccc(N2C3CCC2CC(=O)C3)cc1
InChIInChI=1S/C15H19NO/c1-2-11-3-5-12(6-4-11)16-13-7-8-14(16)10-15(17)9-13/h3-6,13-14H,2,7-10H2,1H3
InChIKeyQKYXEGKLKOZPAF-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.95
Rot. Bonds2

About 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 55106421) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID55106421
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCCc1ccc(N2C3CCC2CC(=O)C3)cc1
InChIInChI=1S/C15H19NO/c1-2-11-3-5-12(6-4-11)16-13-7-8-14(16)10-15(17)9-13/h3-6,13-14H,2,7-10H2,1H3
InChIKeyQKYXEGKLKOZPAF-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 55106421) is 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one is CCc1ccc(N2C3CCC2CC(=O)C3)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QKYXEGKLKOZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-11-3-5-12(6-4-11)16-13-7-8-14(16)10-15(17)9-13/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 229.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 55106421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).