N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C12H17BrN2S — CID 43123617

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1csc(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C12H17BrN2S/c13-10-5-11(16-8-10)6-14-12-7-15-3-1-9(12)2-4-15/h5,8-9,12,14H,1-4,6-7H2
InChIKeyQCURZRASGQBOOF-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.69
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43123617) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43123617
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1csc(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C12H17BrN2S/c13-10-5-11(16-8-10)6-14-12-7-15-3-1-9(12)2-4-15/h5,8-9,12,14H,1-4,6-7H2
InChIKeyQCURZRASGQBOOF-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602675
trans-(1S,2S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylcyclopentan-1-amine
CID 95377382
(3S,4R)-4-[(4-bromothiophen-2-yl)methylamino]oxolan-3-ol
CID 130751579
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158943
[2-[(4-bromothiophen-2-yl)methylamino]cyclohexyl]methanol
CID 111440221
2-[(4-bromothiophen-2-yl)methylamino]cyclobutane-1-carboxylic acid
CID 103254834
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(4-bromothiophen-2-yl)methyl]-1-tert-butylpiperidin-4-amine
CID 54866584
N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106043576
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763481
[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 43434784

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43123617) is N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Brc1csc(CNC2CN3CCC2CC3)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is QCURZRASGQBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c13-10-5-11(16-8-10)6-14-12-7-15-3-1-9(12)2-4-15/h5,8-9,12,14H,1-4,6-7H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 301.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43123617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).