1-[2-(4-benzylphenoxy)ethyl]azepane

C21H27NO — CID 10542930

IUPAC1-[2-(4-benzylphenoxy)ethyl]azepane
SMILESc1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H27NO/c1-2-7-15-22(14-6-1)16-17-23-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-18H2
InChIKeyXMEYRISTYAMHBD-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.53
Rot. Bonds6

About 1-[2-(4-benzylphenoxy)ethyl]azepane

1-[2-(4-benzylphenoxy)ethyl]azepane (PubChem CID 10542930) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[2-(4-benzylphenoxy)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(4-benzylphenoxy)ethyl]azepane
PubChem CID10542930
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[2-(4-benzylphenoxy)ethyl]azepane
SMILESc1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H27NO/c1-2-7-15-22(14-6-1)16-17-23-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-18H2
InChIKeyXMEYRISTYAMHBD-UHFFFAOYSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylphenoxy)ethyl]azepane?
The IUPAC name of 1-[2-(4-benzylphenoxy)ethyl]azepane (CID 10542930) is 1-[2-(4-benzylphenoxy)ethyl]azepane.
What is the SMILES notation for 1-[2-(4-benzylphenoxy)ethyl]azepane?
The canonical SMILES for 1-[2-(4-benzylphenoxy)ethyl]azepane is c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-benzylphenoxy)ethyl]azepane?
The InChIKey is XMEYRISTYAMHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-7-15-22(14-6-1)16-17-23-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-18H2.
What are the key properties of 1-[2-(4-benzylphenoxy)ethyl]azepane?
1-[2-(4-benzylphenoxy)ethyl]azepane has a molecular weight of 309.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylphenoxy)ethyl]azepane is sourced from PubChem (CID 10542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).