6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline

C12H14BrN — CID 18680156

IUPAC6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
SMILESCC(C)C1=NCCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrN/c1-8(2)12-11-4-3-10(13)7-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHURYYQUCOBREGY-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.45
Rot. Bonds1

About 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline

6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline (PubChem CID 18680156) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
PubChem CID18680156
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
SMILESCC(C)C1=NCCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrN/c1-8(2)12-11-4-3-10(13)7-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHURYYQUCOBREGY-UHFFFAOYSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The IUPAC name of 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline (CID 18680156) is 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The canonical SMILES for 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline is CC(C)C1=NCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The InChIKey is HURYYQUCOBREGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-8(2)12-11-4-3-10(13)7-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline has a molecular weight of 252.15 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-propan-2-yl-3,4-dihydroisoquinoline is sourced from PubChem (CID 18680156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).