4-[2-(bromomethyl)phenyl]-3-ethylmorpholine

C13H18BrNO — CID 107080607

IUPAC4-[2-(bromomethyl)phenyl]-3-ethylmorpholine
SMILESCCC1COCCN1c1ccccc1CBr
InChIInChI=1S/C13H18BrNO/c1-2-12-10-16-8-7-15(12)13-6-4-3-5-11(13)9-14/h3-6,12H,2,7-10H2,1H3
InChIKeyOMLLGSDKJHEHMR-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.20
Rot. Bonds3

About 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine

4-[2-(bromomethyl)phenyl]-3-ethylmorpholine (PubChem CID 107080607) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)phenyl]-3-ethylmorpholine
PubChem CID107080607
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-[2-(bromomethyl)phenyl]-3-ethylmorpholine
SMILESCCC1COCCN1c1ccccc1CBr
InChIInChI=1S/C13H18BrNO/c1-2-12-10-16-8-7-15(12)13-6-4-3-5-11(13)9-14/h3-6,12H,2,7-10H2,1H3
InChIKeyOMLLGSDKJHEHMR-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine?
The IUPAC name of 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine (CID 107080607) is 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine?
The canonical SMILES for 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine is CCC1COCCN1c1ccccc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine?
The InChIKey is OMLLGSDKJHEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-2-12-10-16-8-7-15(12)13-6-4-3-5-11(13)9-14/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine?
4-[2-(bromomethyl)phenyl]-3-ethylmorpholine has a molecular weight of 284.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)phenyl]-3-ethylmorpholine is sourced from PubChem (CID 107080607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).