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

C15H19BrClNO3 — CID 81213806

IUPAC1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CC(CBr)OCC1C
InChIInChI=1S/C15H19BrClNO3/c1-10-9-20-14(7-16)8-18(10)15(19)11(2)21-13-5-3-4-12(17)6-13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyQKEZLIRMDQPUBL-UHFFFAOYSA-N
MW376.68 g/mol
LogP3.12
Rot. Bonds4

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

1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one (PubChem CID 81213806) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one
PubChem CID81213806
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CC(CBr)OCC1C
InChIInChI=1S/C15H19BrClNO3/c1-10-9-20-14(7-16)8-18(10)15(19)11(2)21-13-5-3-4-12(17)6-13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyQKEZLIRMDQPUBL-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 53.12
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-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
CID 81213808
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 81214136
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775203
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one (CID 81213806) is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CC(CBr)OCC1C.
What is the InChIKey of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one?
The InChIKey is QKEZLIRMDQPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c1-10-9-20-14(7-16)8-18(10)15(19)11(2)21-13-5-3-4-12(17)6-13/h3-6,10-11,14H,7-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one?
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one has a molecular weight of 376.68 g/mol, XLogP of 3.12, 4 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]-2-(3-chlorophenoxy)propan-1-one is sourced from PubChem (CID 81213806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).