8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine

C12H17BrN2S — CID 61234821

IUPAC8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2Cc1csc(Br)c1
InChIInChI=1S/C12H17BrN2S/c13-12-3-8(7-16-12)6-15-10-1-2-11(15)5-9(14)4-10/h3,7,9-11H,1-2,4-6,14H2
InChIKeyYJVYFBDFXOSNTP-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.96
Rot. Bonds2

About 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine

8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61234821) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61234821
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2Cc1csc(Br)c1
InChIInChI=1S/C12H17BrN2S/c13-12-3-8(7-16-12)6-15-10-1-2-11(15)5-9(14)4-10/h3,7,9-11H,1-2,4-6,14H2
InChIKeyYJVYFBDFXOSNTP-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 61234821) is 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2Cc1csc(Br)c1.
What is the InChIKey of 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is YJVYFBDFXOSNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c13-12-3-8(7-16-12)6-15-10-1-2-11(15)5-9(14)4-10/h3,7,9-11H,1-2,4-6,14H2.
What are the key properties of 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 301.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromothiophen-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61234821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).