6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline

C13H16BrN — CID 84711609

IUPAC6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CCN(C1CCC1)C2
InChIInChI=1S/C13H16BrN/c14-12-5-4-11-9-15(13-2-1-3-13)7-6-10(11)8-12/h4-5,8,13H,1-3,6-7,9H2
InChIKeyJNTDEJCNXWVKEM-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.36
Rot. Bonds1

About 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline

6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline (PubChem CID 84711609) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
PubChem CID84711609
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CCN(C1CCC1)C2
InChIInChI=1S/C13H16BrN/c14-12-5-4-11-9-15(13-2-1-3-13)7-6-10(11)8-12/h4-5,8,13H,1-3,6-7,9H2
InChIKeyJNTDEJCNXWVKEM-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline (CID 84711609) is 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline is Brc1ccc2c(c1)CCN(C1CCC1)C2.
What is the InChIKey of 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JNTDEJCNXWVKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c14-12-5-4-11-9-15(13-2-1-3-13)7-6-10(11)8-12/h4-5,8,13H,1-3,6-7,9H2.
What are the key properties of 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline?
6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 266.18 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 84711609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).