3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane

C18H25N — CID 129191946

IUPAC3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1CC2CCCC(C1)N2C/C=C/c1ccccc1
InChIInChI=1S/C18H25N/c1-15-13-17-10-5-11-18(14-15)19(17)12-6-9-16-7-3-2-4-8-16/h2-4,6-9,15,17-18H,5,10-14H2,1H3/b9-6+
InChIKeyDEYLCMBMGCQNQO-RMKNXTFCSA-N
MW255.41 g/mol
LogP4.35
Rot. Bonds3

About 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane

3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane (PubChem CID 129191946) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane
PubChem CID129191946
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1CC2CCCC(C1)N2C/C=C/c1ccccc1
InChIInChI=1S/C18H25N/c1-15-13-17-10-5-11-18(14-15)19(17)12-6-9-16-7-3-2-4-8-16/h2-4,6-9,15,17-18H,5,10-14H2,1H3/b9-6+
InChIKeyDEYLCMBMGCQNQO-RMKNXTFCSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5R)-8-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octan-3-one
CID 164887957
1-[(1S,3S)-3-methylcyclopentyl]-4-(3-phenylprop-2-enyl)piperazine
CID 7074526
7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 77070188
8-(3-phenylprop-2-enyl)-3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane
CID 171148045
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
2-methyl-4-(3-phenylprop-2-enyl)morpholine
CID 165349535
N-cyclohexyl-N-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-sulfonamide
CID 55565419
2-[1-cyclopentyl-4-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]ethanol
CID 45229056
1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
CID 7403091
2-[(2R)-1-cyclohexyl-4-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]ethanol
CID 29086670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane (CID 129191946) is 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane is CC1CC2CCCC(C1)N2C/C=C/c1ccccc1.
What is the InChIKey of 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is DEYLCMBMGCQNQO-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H25N/c1-15-13-17-10-5-11-18(14-15)19(17)12-6-9-16-7-3-2-4-8-16/h2-4,6-9,15,17-18H,5,10-14H2,1H3/b9-6+.
What are the key properties of 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane?
3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 255.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 129191946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).