4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane

C13H16BrN — CID 115049492

IUPAC4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane
SMILESBrc1cccc(C23CCN(CC2)CC3)c1
InChIInChI=1S/C13H16BrN/c14-12-3-1-2-11(10-12)13-4-7-15(8-5-13)9-6-13/h1-3,10H,4-9H2
InChIKeyHBXAUYVSSLVCJV-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.19
Rot. Bonds1

About 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane

4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane (PubChem CID 115049492) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane
PubChem CID115049492
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane
SMILESBrc1cccc(C23CCN(CC2)CC3)c1
InChIInChI=1S/C13H16BrN/c14-12-3-1-2-11(10-12)13-4-7-15(8-5-13)9-6-13/h1-3,10H,4-9H2
InChIKeyHBXAUYVSSLVCJV-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 59610207
1-(3-bromophenyl)cyclopropan-1-amine
CID 11127564
[3-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-phenylmethanol
CID 68959929
1,3-bis(3-bromophenyl)adamantane
CID 13449972
1-bromo-3-[1-(trifluoromethyl)cyclopropyl]benzene
CID 86277431
1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
CID 134223965
1-(3-bromophenyl)-N-methylcyclopropan-1-amine;hydrochloride
CID 175203393
diamino-[1-(3-bromophenyl)cyclopropyl]methanol
CID 123168907
1-bromo-3-(1-methoxycyclopentyl)benzene
CID 115047484
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
[2-(3-bromophenyl)spiro[3.4]octan-2-yl]methanamine
CID 65003118
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane (CID 115049492) is 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane is Brc1cccc(C23CCN(CC2)CC3)c1.
What is the InChIKey of 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is HBXAUYVSSLVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c14-12-3-1-2-11(10-12)13-4-7-15(8-5-13)9-6-13/h1-3,10H,4-9H2.
What are the key properties of 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane?
4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 266.18 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 115049492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).