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

C15H19Cl2NO3 — CID 114781317

IUPAC1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC1(C)CN(C(=O)COc2ccc(Cl)cc2)CC(CCl)O1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2)10-18(8-13(7-16)21-15)14(19)9-20-12-5-3-11(17)4-6-12/h3-6,13H,7-10H2,1-2H3
InChIKeyNNPIZRURDZDNKE-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.96
Rot. Bonds4

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

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 114781317) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID114781317
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC1(C)CN(C(=O)COc2ccc(Cl)cc2)CC(CCl)O1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2)10-18(8-13(7-16)21-15)14(19)9-20-12-5-3-11(17)4-6-12/h3-6,13H,7-10H2,1-2H3
InChIKeyNNPIZRURDZDNKE-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-phenoxyethanone
CID 129485528
2-(4-bromophenoxy)-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 48688350
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 114781310
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-chlorophenyl)ethanone
CID 114781279
(5-chloro-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781270
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 114781299
2-(2-chlorophenoxy)-1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129485526
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781210
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-[(2S)-2-(aminomethyl)morpholin-4-yl]-2-(4-chlorophenoxy)ethanone
CID 42252620

Frequently Asked Questions

What is the IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone (CID 114781317) is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone is CC1(C)CN(C(=O)COc2ccc(Cl)cc2)CC(CCl)O1.
What is the InChIKey of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is NNPIZRURDZDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-15(2)10-18(8-13(7-16)21-15)14(19)9-20-12-5-3-11(17)4-6-12/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone?
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 332.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 114781317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).