9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H25FN2 — CID 62714352

IUPAC9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2C(C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2/c1-12(13-6-8-14(18)9-7-13)20-16-4-3-5-17(20)11-15(10-16)19-2/h6-9,12,15-17,19H,3-5,10-11H2,1-2H3
InChIKeyPBTKWBQKUZQQPY-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.49
Rot. Bonds3

About 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62714352) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62714352
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2C(C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2/c1-12(13-6-8-14(18)9-7-13)20-16-4-3-5-17(20)11-15(10-16)19-2/h6-9,12,15-17,19H,3-5,10-11H2,1-2H3
InChIKeyPBTKWBQKUZQQPY-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 62714352) is 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CNC1CC2CCCC(C1)N2C(C)c1ccc(F)cc1.
What is the InChIKey of 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is PBTKWBQKUZQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-12(13-6-8-14(18)9-7-13)20-16-4-3-5-17(20)11-15(10-16)19-2/h6-9,12,15-17,19H,3-5,10-11H2,1-2H3.
What are the key properties of 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 276.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-fluorophenyl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).