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

C11H20ClNO2 — CID 81211802

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C11H20ClNO2/c1-8(2)4-11(14)13-6-10(5-12)15-7-9(13)3/h8-10H,4-7H2,1-3H3
InChIKeyQHADSSVFLXZEPB-UHFFFAOYSA-N
MW233.74 g/mol
LogP1.89
Rot. Bonds3

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

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one (PubChem CID 81211802) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
PubChem CID81211802
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C11H20ClNO2/c1-8(2)4-11(14)13-6-10(5-12)15-7-9(13)3/h8-10H,4-7H2,1-3H3
InChIKeyQHADSSVFLXZEPB-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one (CID 81211802) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(CCl)OCC1C.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one?
The InChIKey is QHADSSVFLXZEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-8(2)4-11(14)13-6-10(5-12)15-7-9(13)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one has a molecular weight of 233.74 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 81211802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).