[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine

C13H18BrNS — CID 62738893

IUPAC[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESNCC1(Cc2sccc2Br)CC2CCC1C2
InChIInChI=1S/C13H18BrNS/c14-11-3-4-16-12(11)7-13(8-15)6-9-1-2-10(13)5-9/h3-4,9-10H,1-2,5-8,15H2
InChIKeyAFOHLMMLXIQBHI-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.82
Rot. Bonds3

About [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine

[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine (PubChem CID 62738893) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine.

Molecular Properties

Compound Name[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
PubChem CID62738893
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESNCC1(Cc2sccc2Br)CC2CCC1C2
InChIInChI=1S/C13H18BrNS/c14-11-3-4-16-12(11)7-13(8-15)6-9-1-2-10(13)5-9/h3-4,9-10H,1-2,5-8,15H2
InChIKeyAFOHLMMLXIQBHI-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The IUPAC name of [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine (CID 62738893) is [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine.
What is the SMILES notation for [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The canonical SMILES for [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine is NCC1(Cc2sccc2Br)CC2CCC1C2.
What is the InChIKey of [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The InChIKey is AFOHLMMLXIQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-11-3-4-16-12(11)7-13(8-15)6-9-1-2-10(13)5-9/h3-4,9-10H,1-2,5-8,15H2.
What are the key properties of [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
[2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine has a molecular weight of 300.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine is sourced from PubChem (CID 62738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).