N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C13H19BrN2S — CID 106043576

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1ccc(CCNC2CN3CCC2CC3)s1
InChIInChI=1S/C13H19BrN2S/c14-13-2-1-11(17-13)3-6-15-12-9-16-7-4-10(12)5-8-16/h1-2,10,12,15H,3-9H2
InChIKeyMARYZJHFOQLISO-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.74
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 106043576) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID106043576
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1ccc(CCNC2CN3CCC2CC3)s1
InChIInChI=1S/C13H19BrN2S/c14-13-2-1-11(17-13)3-6-15-12-9-16-7-4-10(12)5-8-16/h1-2,10,12,15H,3-9H2
InChIKeyMARYZJHFOQLISO-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 79763308
N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 106043015
N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 106043195
N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 106043985
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43123617
N-[2-(cyclopenten-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106169922
N-[2-(5-bromothiophen-2-yl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 114140004
N-[2-(5-bromothiophen-2-yl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 106042746
4-[2-(5-bromothiophen-2-yl)ethylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 103912761
(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 94049302
1-[2-(5-bromothiophen-2-yl)ethyl]-N-propylpyrrolidin-3-amine
CID 114139701
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 106043576) is N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is Brc1ccc(CCNC2CN3CCC2CC3)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MARYZJHFOQLISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-13-2-1-11(17-13)3-6-15-12-9-16-7-4-10(12)5-8-16/h1-2,10,12,15H,3-9H2.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 315.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 106043576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).