3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline

C18H18BrN — CID 154217243

IUPAC3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline
SMILESCc1ccccc1N1Cc2c(C)cccc2C=C1CBr
InChIInChI=1S/C18H18BrN/c1-13-7-5-8-15-10-16(11-19)20(12-17(13)15)18-9-4-3-6-14(18)2/h3-10H,11-12H2,1-2H3
InChIKeyBJYPJVIPJJRXJF-UHFFFAOYSA-N
MW328.25 g/mol
LogP5.06
Rot. Bonds2

About 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline

3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline (PubChem CID 154217243) has the molecular formula C18H18BrN and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline.

Molecular Properties

Compound Name3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline
PubChem CID154217243
Molecular FormulaC18H18BrN
Molecular Weight328.25 g/mol
Exact Mass327.06
IUPAC Name3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline
SMILESCc1ccccc1N1Cc2c(C)cccc2C=C1CBr
InChIInChI=1S/C18H18BrN/c1-13-7-5-8-15-10-16(11-19)20(12-17(13)15)18-9-4-3-6-14(18)2/h3-10H,11-12H2,1-2H3
InChIKeyBJYPJVIPJJRXJF-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.25
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline?
The IUPAC name of 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline (CID 154217243) is 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline.
What is the SMILES notation for 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline?
The canonical SMILES for 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline is Cc1ccccc1N1Cc2c(C)cccc2C=C1CBr.
What is the InChIKey of 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline?
The InChIKey is BJYPJVIPJJRXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN/c1-13-7-5-8-15-10-16(11-19)20(12-17(13)15)18-9-4-3-6-14(18)2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline?
3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline has a molecular weight of 328.25 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-8-methyl-2-(2-methylphenyl)-1H-isoquinoline is sourced from PubChem (CID 154217243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).