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

C12H14BrN — CID 18680068

IUPAC7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
SMILESCC(C)C1=NCCc2ccc(Br)cc21
InChIInChI=1S/C12H14BrN/c1-8(2)12-11-7-10(13)4-3-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLTMLXRYRVYESQC-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.45
Rot. Bonds1

About 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline

7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline (PubChem CID 18680068) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
PubChem CID18680068
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline
SMILESCC(C)C1=NCCc2ccc(Br)cc21
InChIInChI=1S/C12H14BrN/c1-8(2)12-11-7-10(13)4-3-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLTMLXRYRVYESQC-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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The IUPAC name of 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline (CID 18680068) is 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The canonical SMILES for 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline is CC(C)C1=NCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
The InChIKey is LTMLXRYRVYESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-8(2)12-11-7-10(13)4-3-9(11)5-6-14-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline?
7-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 7-bromo-1-propan-2-yl-3,4-dihydroisoquinoline is sourced from PubChem (CID 18680068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).