3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane

C13H17BrN2 — CID 84812065

IUPAC3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccccc1CCN1CC2CC(C1)N2
InChIInChI=1S/C13H17BrN2/c14-13-4-2-1-3-10(13)5-6-16-8-11-7-12(9-16)15-11/h1-4,11-12,15H,5-9H2
InChIKeyMBVJRPIOXFJKRK-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.04
Rot. Bonds3

About 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane

3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 84812065) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID84812065
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccccc1CCN1CC2CC(C1)N2
InChIInChI=1S/C13H17BrN2/c14-13-4-2-1-3-10(13)5-6-16-8-11-7-12(9-16)15-11/h1-4,11-12,15H,5-9H2
InChIKeyMBVJRPIOXFJKRK-UHFFFAOYSA-N
XLogP2.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-bromophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
CID 83825905
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591
3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84815593
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3-[2-(2-bromophenyl)ethyl]imidazolidine-2,4-dione
CID 71559461
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
4-(2-bromophenyl)-2-methylbutan-1-amine
CID 64664319
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
CID 80679308
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (CID 84812065) is 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is Brc1ccccc1CCN1CC2CC(C1)N2.
What is the InChIKey of 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is MBVJRPIOXFJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-13-4-2-1-3-10(13)5-6-16-8-11-7-12(9-16)15-11/h1-4,11-12,15H,5-9H2.
What are the key properties of 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 281.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 84812065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).