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

C12H16BrNS — CID 61363968

IUPAC2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine
SMILESNC(c1ccc(Br)s1)C1CC2CCC1C2
InChIInChI=1S/C12H16BrNS/c13-11-4-3-10(15-11)12(14)9-6-7-1-2-8(9)5-7/h3-4,7-9,12H,1-2,5-6,14H2
InChIKeyOCWKMXDEFKMMKJ-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.95
Rot. Bonds2

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

2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine (PubChem CID 61363968) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine
PubChem CID61363968
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine
SMILESNC(c1ccc(Br)s1)C1CC2CCC1C2
InChIInChI=1S/C12H16BrNS/c13-11-4-3-10(15-11)12(14)9-6-7-1-2-8(9)5-7/h3-4,7-9,12H,1-2,5-6,14H2
InChIKeyOCWKMXDEFKMMKJ-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine (CID 61363968) is 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine is NC(c1ccc(Br)s1)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine?
The InChIKey is OCWKMXDEFKMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-4-3-10(15-11)12(14)9-6-7-1-2-8(9)5-7/h3-4,7-9,12H,1-2,5-6,14H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine?
2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine has a molecular weight of 286.24 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(5-bromothiophen-2-yl)methanamine is sourced from PubChem (CID 61363968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).