2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine

C13H18BrNS — CID 61103198

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine
SMILESNC(CC1CC2CCC1C2)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNS/c14-13-4-3-12(16-13)11(15)7-10-6-8-1-2-9(10)5-8/h3-4,8-11H,1-2,5-7,15H2
InChIKeyNBALGSLBXPEKFZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.34
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine (PubChem CID 61103198) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine
PubChem CID61103198
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine
SMILESNC(CC1CC2CCC1C2)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNS/c14-13-4-3-12(16-13)11(15)7-10-6-8-1-2-9(10)5-8/h3-4,8-11H,1-2,5-7,15H2
InChIKeyNBALGSLBXPEKFZ-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine (CID 61103198) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine is NC(CC1CC2CCC1C2)c1ccc(Br)s1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine?
The InChIKey is NBALGSLBXPEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-13-4-3-12(16-13)11(15)7-10-6-8-1-2-9(10)5-8/h3-4,8-11H,1-2,5-7,15H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine has a molecular weight of 300.27 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 61103198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).