1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone

C16H23NO2 — CID 6464989

IUPAC1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCCCC1
InChIInChI=1S/C16H23NO2/c1-14-9-5-6-10-15(14)19-13-16(18)17-11-7-3-2-4-8-12-17/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyVGSSWHFVSUQSBB-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.17
Rot. Bonds3

About 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone

1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone (PubChem CID 6464989) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone
PubChem CID6464989
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCCCC1
InChIInChI=1S/C16H23NO2/c1-14-9-5-6-10-15(14)19-13-16(18)17-11-7-3-2-4-8-12-17/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyVGSSWHFVSUQSBB-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.17
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-methylphenoxy)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone (CID 6464989) is 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone?
The InChIKey is VGSSWHFVSUQSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14-9-5-6-10-15(14)19-13-16(18)17-11-7-3-2-4-8-12-17/h5-6,9-10H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone?
1-(azocan-1-yl)-2-(2-methylphenoxy)ethanone has a molecular weight of 261.36 g/mol, XLogP of 3.17, 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-(2-methylphenoxy)ethanone is sourced from PubChem (CID 6464989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).