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

C17H18BrNO — CID 22744687

IUPAC3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Br)cc1C1Cc2ccccc2CN1C
InChIInChI=1S/C17H18BrNO/c1-19-11-13-6-4-3-5-12(13)9-16(19)15-10-14(18)7-8-17(15)20-2/h3-8,10,16H,9,11H2,1-2H3
InChIKeyUJVOTWHEDUUYCD-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.19
Rot. Bonds2

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

3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 22744687) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID22744687
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Br)cc1C1Cc2ccccc2CN1C
InChIInChI=1S/C17H18BrNO/c1-19-11-13-6-4-3-5-12(13)9-16(19)15-10-14(18)7-8-17(15)20-2/h3-8,10,16H,9,11H2,1-2H3
InChIKeyUJVOTWHEDUUYCD-UHFFFAOYSA-N
XLogP4.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 22744687) is 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(Br)cc1C1Cc2ccccc2CN1C.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UJVOTWHEDUUYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-19-11-13-6-4-3-5-12(13)9-16(19)15-10-14(18)7-8-17(15)20-2/h3-8,10,16H,9,11H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 332.24 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22744687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).