7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline

C18H16BrN — CID 134189433

IUPAC7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline
SMILESCc1cc(C)cc(Cc2cc3ccc(Br)cc3cn2)c1
InChIInChI=1S/C18H16BrN/c1-12-5-13(2)7-14(6-12)8-18-10-15-3-4-17(19)9-16(15)11-20-18/h3-7,9-11H,8H2,1-2H3
InChIKeyILISRBMVISMFLU-UHFFFAOYSA-N
MW326.24 g/mol
LogP5.20
Rot. Bonds2

About 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline

7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline (PubChem CID 134189433) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline
PubChem CID134189433
Molecular FormulaC18H16BrN
Molecular Weight326.24 g/mol
Exact Mass325.05
IUPAC Name7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline
SMILESCc1cc(C)cc(Cc2cc3ccc(Br)cc3cn2)c1
InChIInChI=1S/C18H16BrN/c1-12-5-13(2)7-14(6-12)8-18-10-15-3-4-17(19)9-16(15)11-20-18/h3-7,9-11H,8H2,1-2H3
InChIKeyILISRBMVISMFLU-UHFFFAOYSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline?
The IUPAC name of 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline (CID 134189433) is 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline.
What is the SMILES notation for 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline?
The canonical SMILES for 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline is Cc1cc(C)cc(Cc2cc3ccc(Br)cc3cn2)c1.
What is the InChIKey of 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline?
The InChIKey is ILISRBMVISMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN/c1-12-5-13(2)7-14(6-12)8-18-10-15-3-4-17(19)9-16(15)11-20-18/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline?
7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline has a molecular weight of 326.24 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline is sourced from PubChem (CID 134189433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).