5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline

C10H12BrN — CID 59662594

IUPAC5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c(Br)cccc21
InChIInChI=1S/C10H12BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-4,7,12H,5-6H2,1H3
InChIKeyVPKHWEFDYAMWOS-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.66
Rot. Bonds

About 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline

5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 59662594) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID59662594
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c(Br)cccc21
InChIInChI=1S/C10H12BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-4,7,12H,5-6H2,1H3
InChIKeyVPKHWEFDYAMWOS-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 59662594) is 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline is CC1NCCc2c(Br)cccc21.
What is the InChIKey of 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VPKHWEFDYAMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline?
5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 226.12 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 59662594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).