1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone

C17H25NO2 — CID 6468849

IUPAC1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCCC2)cc1C
InChIInChI=1S/C17H25NO2/c1-14-8-9-16(12-15(14)2)20-13-17(19)18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyXJDOCTJJBZFJGX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.47
Rot. Bonds3

About 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone

1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone (PubChem CID 6468849) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone
PubChem CID6468849
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCCC2)cc1C
InChIInChI=1S/C17H25NO2/c1-14-8-9-16(12-15(14)2)20-13-17(19)18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyXJDOCTJJBZFJGX-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone (CID 6468849) is 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCCCCC2)cc1C.
What is the InChIKey of 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone?
The InChIKey is XJDOCTJJBZFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-8-9-16(12-15(14)2)20-13-17(19)18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone?
1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone has a molecular weight of 275.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 6468849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).