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

C17H18BrNO — CID 764789

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-7-6-13(10-16(17)18)11-19-9-8-14-4-2-3-5-15(14)12-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeySIJGYHUCFYARBW-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.02
Rot. Bonds3

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

2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 764789) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID764789
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-7-6-13(10-16(17)18)11-19-9-8-14-4-2-3-5-15(14)12-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeySIJGYHUCFYARBW-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 764789) is 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(CN2CCc3ccccc3C2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SIJGYHUCFYARBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-17-7-6-13(10-16(17)18)11-19-9-8-14-4-2-3-5-15(14)12-19/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 332.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 764789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).