1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one

C14H24ClNO3 — CID 81211564

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H24ClNO3/c1-11-10-19-13(8-15)9-16(11)14(17)6-5-12-4-2-3-7-18-12/h11-13H,2-10H2,1H3
InChIKeyDBKGPHOFGRNJIX-UHFFFAOYSA-N
MW289.80 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one (PubChem CID 81211564) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
PubChem CID81211564
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H24ClNO3/c1-11-10-19-13(8-15)9-16(11)14(17)6-5-12-4-2-3-7-18-12/h11-13H,2-10H2,1H3
InChIKeyDBKGPHOFGRNJIX-UHFFFAOYSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.19
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-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-cyclopentylpropan-1-one
CID 81212550
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(oxan-2-yl)ethanone
CID 81208543
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclohexylethanone
CID 81212285
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclobutylethanone
CID 103166687
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(oxan-3-yl)methanone
CID 81211312
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 102786570
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
CID 81211802
1-(2-methylpiperazin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 63951169
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 102961397
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thiolan-2-yl)methanone
CID 81211726
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one (CID 81211564) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one is CC1COC(CCl)CN1C(=O)CCC1CCCCO1.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one?
The InChIKey is DBKGPHOFGRNJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO3/c1-11-10-19-13(8-15)9-16(11)14(17)6-5-12-4-2-3-7-18-12/h11-13H,2-10H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one has a molecular weight of 289.80 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 81211564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).