3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane

C18H18BrN — CID 12891357

IUPAC3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccc(C23CC2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C18H18BrN/c19-17-8-6-15(7-9-17)18-10-16(18)12-20(13-18)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeyBRBVFGNZLHDEBK-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.22
Rot. Bonds3

About 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane

3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 12891357) has the molecular formula C18H18BrN and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID12891357
Molecular FormulaC18H18BrN
Molecular Weight328.25 g/mol
Exact Mass327.06
IUPAC Name3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccc(C23CC2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C18H18BrN/c19-17-8-6-15(7-9-17)18-10-16(18)12-20(13-18)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeyBRBVFGNZLHDEBK-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

4-Benzyl-1-(2-bromobenzyl)piperidine
CID 791158
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-sulfonamide
CID 24739388
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
(4-bromophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71459589
1-[[(3S,4S)-1-benzyl-4-(3-bromophenyl)pyrrolidin-3-yl]methyl]-4-phenyl-piperidine
CID 489831
N-[(4-bromophenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine
CID 71455889
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine
CID 44580959
1-[1-(4-Bromophenyl)cyclohexyl]piperidine
CID 12673464
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134
rac-(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
CID 134499174
Piperazine, 1-(4-bromobenzhydryl)-4-methyl-
CID 154204746
(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 123132221

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane (CID 12891357) is 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane is Brc1ccc(C23CC2CN(Cc2ccccc2)C3)cc1.
What is the InChIKey of 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BRBVFGNZLHDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN/c19-17-8-6-15(7-9-17)18-10-16(18)12-20(13-18)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2.
What are the key properties of 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane?
3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 328.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 12891357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).