2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane

C12H14BrN — CID 84707605

IUPAC2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
SMILESBrc1cccc(CN2CC3CC2C3)c1
InChIInChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)7-14-8-10-5-12(14)6-10/h1-4,10,12H,5-8H2
InChIKeyQIPPGWLPCXIMEZ-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.04
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane

2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane (PubChem CID 84707605) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
PubChem CID84707605
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
SMILESBrc1cccc(CN2CC3CC2C3)c1
InChIInChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)7-14-8-10-5-12(14)6-10/h1-4,10,12H,5-8H2
InChIKeyQIPPGWLPCXIMEZ-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-1-[(3-bromophenyl)methyl]-2-methylpyrrolidine
CID 130992812
bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
CID 173158921
8-[(3-bromophenyl)methyl]-3-chloro-8-azabicyclo[3.2.1]octane
CID 63762034
(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
CID 25019318
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine
CID 102784977
3-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 115009427
1-[(3-bromophenyl)methyl]-N,2-dimethylpiperidin-4-amine
CID 54976240
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
1-[(3-bromophenyl)methyl]-3-methoxyazetidine
CID 130548246
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane (CID 84707605) is 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane is Brc1cccc(CN2CC3CC2C3)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane?
The InChIKey is QIPPGWLPCXIMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)7-14-8-10-5-12(14)6-10/h1-4,10,12H,5-8H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane?
2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane has a molecular weight of 252.15 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 84707605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).