2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]

C18H18BrN — CID 175920048

IUPAC2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]
SMILESBrc1cccc2c1CCN(Cc1ccccc1)C21CC1
InChIInChI=1S/C18H18BrN/c19-17-8-4-7-16-15(17)9-12-20(18(16)10-11-18)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeySPOUPNNJIYPILB-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.50
Rot. Bonds2

About 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]

2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane] (PubChem CID 175920048) has the molecular formula C18H18BrN and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane].

Molecular Properties

Compound Name2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]
PubChem CID175920048
Molecular FormulaC18H18BrN
Molecular Weight328.25 g/mol
Exact Mass327.06
IUPAC Name2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]
SMILESBrc1cccc2c1CCN(Cc1ccccc1)C21CC1
InChIInChI=1S/C18H18BrN/c19-17-8-4-7-16-15(17)9-12-20(18(16)10-11-18)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeySPOUPNNJIYPILB-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]?
The IUPAC name of 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane] (CID 175920048) is 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane].
What is the SMILES notation for 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]?
The canonical SMILES for 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane] is Brc1cccc2c1CCN(Cc1ccccc1)C21CC1.
What is the InChIKey of 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]?
The InChIKey is SPOUPNNJIYPILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN/c19-17-8-4-7-16-15(17)9-12-20(18(16)10-11-18)13-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]?
2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane] has a molecular weight of 328.25 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane] is sourced from PubChem (CID 175920048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).