1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline

C13H17Br2N — CID 146492428

IUPAC1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline
SMILESCCC(C)C1=CC=C2C(Br)NC=CC2C1Br
InChIInChI=1S/C13H17Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8,10,12-13,16H,3H2,1-2H3
InChIKeyAJHOZILZSVZUMK-UHFFFAOYSA-N
MW347.09 g/mol
LogP4.12
Rot. Bonds2

About 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline

1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline (PubChem CID 146492428) has the molecular formula C13H17Br2N and a molecular weight of 347.09 g/mol. Its IUPAC name is 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline.

Molecular Properties

Compound Name1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline
PubChem CID146492428
Molecular FormulaC13H17Br2N
Molecular Weight347.09 g/mol
Exact Mass344.97
IUPAC Name1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline
SMILESCCC(C)C1=CC=C2C(Br)NC=CC2C1Br
InChIInChI=1S/C13H17Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8,10,12-13,16H,3H2,1-2H3
InChIKeyAJHOZILZSVZUMK-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline?
The IUPAC name of 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline (CID 146492428) is 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline.
What is the SMILES notation for 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline?
The canonical SMILES for 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline is CCC(C)C1=CC=C2C(Br)NC=CC2C1Br.
What is the InChIKey of 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline?
The InChIKey is AJHOZILZSVZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8,10,12-13,16H,3H2,1-2H3.
What are the key properties of 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline?
1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline has a molecular weight of 347.09 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline is sourced from PubChem (CID 146492428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).