[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).