4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine

C16H23BrN2O — CID 110457422

IUPAC4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
SMILESCC1Cc2c(Br)cccc2CN1CCN1CCOCC1
InChIInChI=1S/C16H23BrN2O/c1-13-11-15-14(3-2-4-16(15)17)12-19(13)6-5-18-7-9-20-10-8-18/h2-4,13H,5-12H2,1H3
InChIKeyROMSEYAJWJWFDC-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.53
Rot. Bonds3

About 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine

4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine (PubChem CID 110457422) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
PubChem CID110457422
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
SMILESCC1Cc2c(Br)cccc2CN1CCN1CCOCC1
InChIInChI=1S/C16H23BrN2O/c1-13-11-15-14(3-2-4-16(15)17)12-19(13)6-5-18-7-9-20-10-8-18/h2-4,13H,5-12H2,1H3
InChIKeyROMSEYAJWJWFDC-UHFFFAOYSA-N
XLogP2.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine (CID 110457422) is 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine is CC1Cc2c(Br)cccc2CN1CCN1CCOCC1.
What is the InChIKey of 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine?
The InChIKey is ROMSEYAJWJWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13-11-15-14(3-2-4-16(15)17)12-19(13)6-5-18-7-9-20-10-8-18/h2-4,13H,5-12H2,1H3.
What are the key properties of 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine?
4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine has a molecular weight of 339.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine is sourced from PubChem (CID 110457422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).