4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine

C15H22BrNO — CID 114054613

IUPAC4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine
SMILESCCC1COC(C)CN1c1ccc(C)cc1CBr
InChIInChI=1S/C15H22BrNO/c1-4-14-10-18-12(3)9-17(14)15-6-5-11(2)7-13(15)8-16/h5-7,12,14H,4,8-10H2,1-3H3
InChIKeyRJPWBBJBCAMGRV-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.89
Rot. Bonds3

About 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine

4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine (PubChem CID 114054613) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine
PubChem CID114054613
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine
SMILESCCC1COC(C)CN1c1ccc(C)cc1CBr
InChIInChI=1S/C15H22BrNO/c1-4-14-10-18-12(3)9-17(14)15-6-5-11(2)7-13(15)8-16/h5-7,12,14H,4,8-10H2,1-3H3
InChIKeyRJPWBBJBCAMGRV-UHFFFAOYSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.89
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)-4-methylphenyl]-5-ethyl-2-methylmorpholine?
The IUPAC name of 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine (CID 114054613) is 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine is CCC1COC(C)CN1c1ccc(C)cc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine?
The InChIKey is RJPWBBJBCAMGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-14-10-18-12(3)9-17(14)15-6-5-11(2)7-13(15)8-16/h5-7,12,14H,4,8-10H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine?
4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine has a molecular weight of 312.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine is sourced from PubChem (CID 114054613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).