3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one

C16H22N2O — CID 117399875

IUPAC3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H22N2O/c17-8-5-16(19)14-3-1-12(2-4-14)15-11-18-9-6-13(15)7-10-18/h1-4,13,15H,5-11,17H2
InChIKeyMLWGZOKJQANDSW-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.03
Rot. Bonds4

About 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one

3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one (PubChem CID 117399875) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
PubChem CID117399875
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H22N2O/c17-8-5-16(19)14-3-1-12(2-4-14)15-11-18-9-6-13(15)7-10-18/h1-4,13,15H,5-11,17H2
InChIKeyMLWGZOKJQANDSW-UHFFFAOYSA-N
XLogP2.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one (CID 117399875) is 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one is NCCC(=O)c1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one?
The InChIKey is MLWGZOKJQANDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-8-5-16(19)14-3-1-12(2-4-14)15-11-18-9-6-13(15)7-10-18/h1-4,13,15H,5-11,17H2.
What are the key properties of 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one?
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one is sourced from PubChem (CID 117399875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).