1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline

C16H14BrN — CID 67324653

IUPAC1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline
SMILESCc1cccc(C2=NCCc3ccccc32)c1Br
InChIInChI=1S/C16H14BrN/c1-11-5-4-8-14(15(11)17)16-13-7-3-2-6-12(13)9-10-18-16/h2-8H,9-10H2,1H3
InChIKeyKNRCXPJFDOSAEM-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.15
Rot. Bonds1

About 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline

1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline (PubChem CID 67324653) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline
PubChem CID67324653
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline
SMILESCc1cccc(C2=NCCc3ccccc32)c1Br
InChIInChI=1S/C16H14BrN/c1-11-5-4-8-14(15(11)17)16-13-7-3-2-6-12(13)9-10-18-16/h2-8H,9-10H2,1H3
InChIKeyKNRCXPJFDOSAEM-UHFFFAOYSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline (CID 67324653) is 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline is Cc1cccc(C2=NCCc3ccccc32)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline?
The InChIKey is KNRCXPJFDOSAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN/c1-11-5-4-8-14(15(11)17)16-13-7-3-2-6-12(13)9-10-18-16/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline?
1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline has a molecular weight of 300.20 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 67324653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).