1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

C20H27NO — CID 67020381

IUPAC1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESC=C(C)c1ccc(C2CC3CCC(NC3)C2C(=O)CC)cc1
InChIInChI=1S/C20H27NO/c1-4-19(22)20-17(11-14-5-10-18(20)21-12-14)16-8-6-15(7-9-16)13(2)3/h6-9,14,17-18,20-21H,2,4-5,10-12H2,1,3H3
InChIKeyIOIFMJFBKXSQAO-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.17
Rot. Bonds4

About 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (PubChem CID 67020381) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
PubChem CID67020381
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESC=C(C)c1ccc(C2CC3CCC(NC3)C2C(=O)CC)cc1
InChIInChI=1S/C20H27NO/c1-4-19(22)20-17(11-14-5-10-18(20)21-12-14)16-8-6-15(7-9-16)13(2)3/h6-9,14,17-18,20-21H,2,4-5,10-12H2,1,3H3
InChIKeyIOIFMJFBKXSQAO-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The IUPAC name of 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (CID 67020381) is 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is C=C(C)c1ccc(C2CC3CCC(NC3)C2C(=O)CC)cc1.
What is the InChIKey of 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The InChIKey is IOIFMJFBKXSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-4-19(22)20-17(11-14-5-10-18(20)21-12-14)16-8-6-15(7-9-16)13(2)3/h6-9,14,17-18,20-21H,2,4-5,10-12H2,1,3H3.
What are the key properties of 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is sourced from PubChem (CID 67020381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).