[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone

C16H22BrNO3 — CID 81213808

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CC(CBr)OCC2C)cc1
InChIInChI=1S/C16H22BrNO3/c1-11(2)21-14-6-4-13(5-7-14)16(19)18-9-15(8-17)20-10-12(18)3/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyKWBQFWUOCLHUHV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.10
Rot. Bonds4

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 81213808) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID81213808
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CC(CBr)OCC2C)cc1
InChIInChI=1S/C16H22BrNO3/c1-11(2)21-14-6-4-13(5-7-14)16(19)18-9-15(8-17)20-10-12(18)3/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyKWBQFWUOCLHUHV-UHFFFAOYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.10
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]-(4-fluorophenyl)methanone
CID 81211917
[4-(difluoromethoxy)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81198572
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 81214136
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-chlorophenoxy)propan-1-one
CID 81213806
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81212071
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
CID 81211499
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
CID 81212080
(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
CID 81211578
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
CID 81212069

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone (CID 81213808) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2CC(CBr)OCC2C)cc1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is KWBQFWUOCLHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11(2)21-14-6-4-13(5-7-14)16(19)18-9-15(8-17)20-10-12(18)3/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 356.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 81213808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).