1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine

C15H22BrNS — CID 43761075

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
SMILESCC(NC(C)C1CC2CCC1C2)c1sccc1Br
InChIInChI=1S/C15H22BrNS/c1-9(13-8-11-3-4-12(13)7-11)17-10(2)15-14(16)5-6-18-15/h5-6,9-13,17H,3-4,7-8H2,1-2H3
InChIKeyZKAKPRQOAZOQSQ-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.99
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine (PubChem CID 43761075) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
PubChem CID43761075
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
SMILESCC(NC(C)C1CC2CCC1C2)c1sccc1Br
InChIInChI=1S/C15H22BrNS/c1-9(13-8-11-3-4-12(13)7-11)17-10(2)15-14(16)5-6-18-15/h5-6,9-13,17H,3-4,7-8H2,1-2H3
InChIKeyZKAKPRQOAZOQSQ-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine (CID 43761075) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine is CC(NC(C)C1CC2CCC1C2)c1sccc1Br.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The InChIKey is ZKAKPRQOAZOQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-9(13-8-11-3-4-12(13)7-11)17-10(2)15-14(16)5-6-18-15/h5-6,9-13,17H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine has a molecular weight of 328.32 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine is sourced from PubChem (CID 43761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).