1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one

C15H20BrNO3 — CID 81212080

IUPAC1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
SMILESCC1COC(CBr)CN1C(=O)CCOc1ccccc1
InChIInChI=1S/C15H20BrNO3/c1-12-11-20-14(9-16)10-17(12)15(18)7-8-19-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyZWQSQKHCVYTNQW-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one

1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one (PubChem CID 81212080) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
PubChem CID81212080
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
SMILESCC1COC(CBr)CN1C(=O)CCOc1ccccc1
InChIInChI=1S/C15H20BrNO3/c1-12-11-20-14(9-16)10-17(12)15(18)7-8-19-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyZWQSQKHCVYTNQW-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.47
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

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 81214136
3-(2-chlorophenoxy)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81196288
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
1-(2-benzyl-5-methylmorpholin-4-yl)pentan-1-one
CID 110643995
[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone
CID 81214033
1-(2-benzyl-5-methylmorpholin-4-yl)-2-(4-fluorophenoxy)ethanone
CID 110706983
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one
CID 81213806
1-(2-benzyl-5-methylmorpholin-4-yl)propan-1-one
CID 110643992
4-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-phenylbutan-1-one
CID 81194547
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
CID 81213808
3-ethoxy-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81209141
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one (CID 81212080) is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one is CC1COC(CBr)CN1C(=O)CCOc1ccccc1.
What is the InChIKey of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one?
The InChIKey is ZWQSQKHCVYTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-12-11-20-14(9-16)10-17(12)15(18)7-8-19-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one?
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 81212080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).