5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

C18H20BrNO — CID 110457439

IUPAC5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(CCOc2ccccc2)Cc2cccc(Br)c21
InChIInChI=1S/C18H20BrNO/c1-14-12-20(10-11-21-16-7-3-2-4-8-16)13-15-6-5-9-17(19)18(14)15/h2-9,14H,10-13H2,1H3
InChIKeyZLIBDPBDUPTUNT-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.45
Rot. Bonds4

About 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110457439) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID110457439
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(CCOc2ccccc2)Cc2cccc(Br)c21
InChIInChI=1S/C18H20BrNO/c1-14-12-20(10-11-21-16-7-3-2-4-8-16)13-15-6-5-9-17(19)18(14)15/h2-9,14H,10-13H2,1H3
InChIKeyZLIBDPBDUPTUNT-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 110457439) is 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is CC1CN(CCOc2ccccc2)Cc2cccc(Br)c21.
What is the InChIKey of 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZLIBDPBDUPTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-14-12-20(10-11-21-16-7-3-2-4-8-16)13-15-6-5-9-17(19)18(14)15/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 346.27 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110457439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).