1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

C18H27NO2 — CID 6467483

IUPAC1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H27NO2/c1-15(2)16-10-6-7-11-17(16)21-14-18(20)19-12-8-4-3-5-9-13-19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
InChIKeyIOWWCPWOTDZLNA-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.98
Rot. Bonds4

About 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 6467483) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID6467483
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H27NO2/c1-15(2)16-10-6-7-11-17(16)21-14-18(20)19-12-8-4-3-5-9-13-19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
InChIKeyIOWWCPWOTDZLNA-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.98
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-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (CID 6467483) is 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is IOWWCPWOTDZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15(2)16-10-6-7-11-17(16)21-14-18(20)19-12-8-4-3-5-9-13-19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
1-(azocan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.98, 4 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-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 6467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).