2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

C21H25NO — CID 23553311

IUPAC2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(Cc2ccc(OCCN3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C21H25NO/c1-2-4-17(5-3-1)14-18-7-10-21(11-8-18)23-13-12-22-16-19-6-9-20(22)15-19/h1-5,7-8,10-11,19-20H,6,9,12-16H2
InChIKeyRZHLJLSUYIWPJO-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.14
Rot. Bonds6

About 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 23553311) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
PubChem CID23553311
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(Cc2ccc(OCCN3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C21H25NO/c1-2-4-17(5-3-1)14-18-7-10-21(11-8-18)23-13-12-22-16-19-6-9-20(22)15-19/h1-5,7-8,10-11,19-20H,6,9,12-16H2
InChIKeyRZHLJLSUYIWPJO-UHFFFAOYSA-N
XLogP4.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane (CID 23553311) is 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane is c1ccc(Cc2ccc(OCCN3CC4CCC3C4)cc2)cc1.
What is the InChIKey of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is RZHLJLSUYIWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-4-17(5-3-1)14-18-7-10-21(11-8-18)23-13-12-22-16-19-6-9-20(22)15-19/h1-5,7-8,10-11,19-20H,6,9,12-16H2.
What are the key properties of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane?
2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 307.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 23553311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).