2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C15H19Cl2NO2 — CID 116636222

IUPAC2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCCCCC1CO
InChIInChI=1S/C15H19Cl2NO2/c16-13-6-4-7-14(17)12(13)9-15(20)18-8-3-1-2-5-11(18)10-19/h4,6-7,11,19H,1-3,5,8-10H2
InChIKeyNFLXAUZYEAERDL-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.30
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116636222) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116636222
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCCCCC1CO
InChIInChI=1S/C15H19Cl2NO2/c16-13-6-4-7-14(17)12(13)9-15(20)18-8-3-1-2-5-11(18)10-19/h4,6-7,11,19H,1-3,5,8-10H2
InChIKeyNFLXAUZYEAERDL-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
2-(2,6-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260583
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634492
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 116639956
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 116636251
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116636222) is 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(Cc1c(Cl)cccc1Cl)N1CCCCCC1CO.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is NFLXAUZYEAERDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c16-13-6-4-7-14(17)12(13)9-15(20)18-8-3-1-2-5-11(18)10-19/h4,6-7,11,19H,1-3,5,8-10H2.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 316.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116636222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).