2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide

C28H31Br3N- — CID 163936419

IUPAC2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide
SMILESCC1NCCc2ccc(Br)cc21.CC1c2cc(Br)ccc2CCC1Cc1ccccc1.[Br-]
InChIInChI=1S/C18H19Br.C10H12BrN.BrH/c1-13-16(11-14-5-3-2-4-6-14)8-7-15-9-10-17(19)12-18(13)15;1-7-10-6-9(11)3-2-8(10)4-5-12-7;/h2-6,9-10,12-13,16H,7-8,11H2,1H3;2-3,6-7,12H,4-5H2,1H3;1H/p-1
InChIKeyBKFLVWBILJLLOE-UHFFFAOYSA-M
MW621.28 g/mol
LogP5.02
Rot. Bonds2

About 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide

2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide (PubChem CID 163936419) has the molecular formula C28H31Br3N- and a molecular weight of 621.28 g/mol. Its IUPAC name is 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide.

Molecular Properties

Compound Name2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide
PubChem CID163936419
Molecular FormulaC28H31Br3N-
Molecular Weight621.28 g/mol
Exact Mass618.00
IUPAC Name2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide
SMILESCC1NCCc2ccc(Br)cc21.CC1c2cc(Br)ccc2CCC1Cc1ccccc1.[Br-]
InChIInChI=1S/C18H19Br.C10H12BrN.BrH/c1-13-16(11-14-5-3-2-4-6-14)8-7-15-9-10-17(19)12-18(13)15;1-7-10-6-9(11)3-2-8(10)4-5-12-7;/h2-6,9-10,12-13,16H,7-8,11H2,1H3;2-3,6-7,12H,4-5H2,1H3;1H/p-1
InChIKeyBKFLVWBILJLLOE-UHFFFAOYSA-M
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide?
The IUPAC name of 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide (CID 163936419) is 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide.
What is the SMILES notation for 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide?
The canonical SMILES for 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide is CC1NCCc2ccc(Br)cc21.CC1c2cc(Br)ccc2CCC1Cc1ccccc1.[Br-].
What is the InChIKey of 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide?
The InChIKey is BKFLVWBILJLLOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19Br.C10H12BrN.BrH/c1-13-16(11-14-5-3-2-4-6-14)8-7-15-9-10-17(19)12-18(13)15;1-7-10-6-9(11)3-2-8(10)4-5-12-7;/h2-6,9-10,12-13,16H,7-8,11H2,1H3;2-3,6-7,12H,4-5H2,1H3;1H/p-1.
What are the key properties of 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide?
2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide has a molecular weight of 621.28 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene;7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline;bromide is sourced from PubChem (CID 163936419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).