1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone

C16H28ClNO2 — CID 114781363

IUPAC1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone
SMILESCC1(C)CN(C(=O)CC2CCCCCC2)CC(CCl)O1
InChIInChI=1S/C16H28ClNO2/c1-16(2)12-18(11-14(10-17)20-16)15(19)9-13-7-5-3-4-6-8-13/h13-14H,3-12H2,1-2H3
InChIKeyYWOMSSFTVKDMRK-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.59
Rot. Bonds3

About 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone (PubChem CID 114781363) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone
PubChem CID114781363
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone
SMILESCC1(C)CN(C(=O)CC2CCCCCC2)CC(CCl)O1
InChIInChI=1S/C16H28ClNO2/c1-16(2)12-18(11-14(10-17)20-16)15(19)9-13-7-5-3-4-6-8-13/h13-14H,3-12H2,1-2H3
InChIKeyYWOMSSFTVKDMRK-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 114781310
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-cyclopropylethanone
CID 114781655
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 102937419
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184448
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(oxan-2-yl)ethanone
CID 114778309
1-[2-(chloromethyl)morpholin-4-yl]-2-cyclohexylethanone
CID 81210447
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]heptan-1-one
CID 114781375
6-(chloromethyl)-4-(cyclopentylmethyl)-2,2-dimethylmorpholine
CID 114780482
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(oxolan-3-yl)methanone
CID 114781292
2-cyclohexyl-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 170787386
6-(chloromethyl)-4-cyclohexyl-2,2-dimethylmorpholine
CID 114780530
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone
CID 114781317

Frequently Asked Questions

What is the IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone (CID 114781363) is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone is CC1(C)CN(C(=O)CC2CCCCCC2)CC(CCl)O1.
What is the InChIKey of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone?
The InChIKey is YWOMSSFTVKDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO2/c1-16(2)12-18(11-14(10-17)20-16)15(19)9-13-7-5-3-4-6-8-13/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone?
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone has a molecular weight of 301.86 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-cycloheptylethanone is sourced from PubChem (CID 114781363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).