[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone

C16H22BrNO3 — CID 81214136

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2CC(CBr)OCC2C)c1
InChIInChI=1S/C16H22BrNO3/c1-3-7-20-14-6-4-5-13(8-14)16(19)18-10-15(9-17)21-11-12(18)2/h4-6,8,12,15H,3,7,9-11H2,1-2H3
InChIKeyQQDOFHMMPUIZCR-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.10
Rot. Bonds5

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone (PubChem CID 81214136) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
PubChem CID81214136
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2CC(CBr)OCC2C)c1
InChIInChI=1S/C16H22BrNO3/c1-3-7-20-14-6-4-5-13(8-14)16(19)18-10-15(9-17)21-11-12(18)2/h4-6,8,12,15H,3,7,9-11H2,1-2H3
InChIKeyQQDOFHMMPUIZCR-UHFFFAOYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

(2,5-dimethylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 64979486
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
CID 81212080
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
(2-benzyl-5-methylmorpholin-4-yl)-(3-bromophenyl)methanone
CID 110644011
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-propan-2-yloxyphenyl)methanone
CID 81213808
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926
[3-(difluoromethoxy)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 51077390
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 81212380
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 102938425

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone (CID 81214136) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone is CCCOc1cccc(C(=O)N2CC(CBr)OCC2C)c1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone?
The InChIKey is QQDOFHMMPUIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-7-20-14-6-4-5-13(8-14)16(19)18-10-15(9-17)21-11-12(18)2/h4-6,8,12,15H,3,7,9-11H2,1-2H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone has a molecular weight of 356.26 g/mol, XLogP of 3.10, 5 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]-(3-propoxyphenyl)methanone is sourced from PubChem (CID 81214136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).