N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine

C17H25N3 — CID 43684279

IUPACN-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(N2CCCC2)c(NC2CN3CCC2CC3)c1
InChIInChI=1S/C17H25N3/c1-2-6-17(20-9-3-4-10-20)15(5-1)18-16-13-19-11-7-14(16)8-12-19/h1-2,5-6,14,16,18H,3-4,7-13H2
InChIKeyBNCOPWVOVPFUHT-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.79
Rot. Bonds3

About N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43684279) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43684279
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(N2CCCC2)c(NC2CN3CCC2CC3)c1
InChIInChI=1S/C17H25N3/c1-2-6-17(20-9-3-4-10-20)15(5-1)18-16-13-19-11-7-14(16)8-12-19/h1-2,5-6,14,16,18H,3-4,7-13H2
InChIKeyBNCOPWVOVPFUHT-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43684279) is N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is c1ccc(N2CCCC2)c(NC2CN3CCC2CC3)c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BNCOPWVOVPFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-6-17(20-9-3-4-10-20)15(5-1)18-16-13-19-11-7-14(16)8-12-19/h1-2,5-6,14,16,18H,3-4,7-13H2.
What are the key properties of N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 271.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43684279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).