6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine

C13H22BrN3O — CID 114780779

IUPAC6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine
SMILESCc1nccn1CCN1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C13H22BrN3O/c1-11-15-4-5-17(11)7-6-16-9-12(8-14)18-13(2,3)10-16/h4-5,12H,6-10H2,1-3H3
InChIKeyXGMMPUZZFRTZSX-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.07
Rot. Bonds4

About 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine

6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine (PubChem CID 114780779) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine
PubChem CID114780779
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine
SMILESCc1nccn1CCN1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C13H22BrN3O/c1-11-15-4-5-17(11)7-6-16-9-12(8-14)18-13(2,3)10-16/h4-5,12H,6-10H2,1-3H3
InChIKeyXGMMPUZZFRTZSX-UHFFFAOYSA-N
XLogP2.07
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine?
The IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine (CID 114780779) is 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine.
What is the SMILES notation for 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine?
The canonical SMILES for 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine is Cc1nccn1CCN1CC(CBr)OC(C)(C)C1.
What is the InChIKey of 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine?
The InChIKey is XGMMPUZZFRTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-11-15-4-5-17(11)7-6-16-9-12(8-14)18-13(2,3)10-16/h4-5,12H,6-10H2,1-3H3.
What are the key properties of 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine?
6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine has a molecular weight of 316.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 114780779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).