1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one

C16H20N2O — CID 61234050

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
SMILESNC1CC2CCC(C1)N2C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H20N2O/c17-13-10-14-7-8-15(11-13)18(14)16(19)9-6-12-4-2-1-3-5-12/h1-6,9,13-15H,7-8,10-11,17H2
InChIKeyYYTQGHJDXFXBCF-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.18
Rot. Bonds2

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one (PubChem CID 61234050) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
PubChem CID61234050
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
SMILESNC1CC2CCC(C1)N2C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H20N2O/c17-13-10-14-7-8-15(11-13)18(14)16(19)9-6-12-4-2-1-3-5-12/h1-6,9,13-15H,7-8,10-11,17H2
InChIKeyYYTQGHJDXFXBCF-UHFFFAOYSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 86265578
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-2-phenylpropan-1-one
CID 61234784
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 77070180
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one (CID 61234050) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one is NC1CC2CCC(C1)N2C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The InChIKey is YYTQGHJDXFXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-13-10-14-7-8-15(11-13)18(14)16(19)9-6-12-4-2-1-3-5-12/h1-6,9,13-15H,7-8,10-11,17H2.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one has a molecular weight of 256.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 61234050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).