9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

C18H25NO — CID 62714115

IUPAC9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCC(C)c1ccccc1N1C2CCCC1CC(=O)C2
InChIInChI=1S/C18H25NO/c1-3-13(2)17-9-4-5-10-18(17)19-14-7-6-8-15(19)12-16(20)11-14/h4-5,9-10,13-15H,3,6-8,11-12H2,1-2H3
InChIKeyPMSOAKQLJHMEQB-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.29
Rot. Bonds3

About 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62714115) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62714115
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCC(C)c1ccccc1N1C2CCCC1CC(=O)C2
InChIInChI=1S/C18H25NO/c1-3-13(2)17-9-4-5-10-18(17)19-14-7-6-8-15(19)12-16(20)11-14/h4-5,9-10,13-15H,3,6-8,11-12H2,1-2H3
InChIKeyPMSOAKQLJHMEQB-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 62714115) is 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is CCC(C)c1ccccc1N1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is PMSOAKQLJHMEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-13(2)17-9-4-5-10-18(17)19-14-7-6-8-15(19)12-16(20)11-14/h4-5,9-10,13-15H,3,6-8,11-12H2,1-2H3.
What are the key properties of 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 271.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-butan-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62714115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).