N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H24BrNS — CID 82686630

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)C1CC2CCC1C2
InChIInChI=1S/C17H24BrNS/c1-10(13-8-11-5-6-12(13)7-11)19-15-3-2-4-16-14(15)9-17(18)20-16/h9-13,15,19H,2-8H2,1H3
InChIKeyVVTDAZLMCRUZFY-UHFFFAOYSA-N
MW354.36 g/mol
LogP5.30
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686630) has the molecular formula C17H24BrNS and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686630
Molecular FormulaC17H24BrNS
Molecular Weight354.36 g/mol
Exact Mass353.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)C1CC2CCC1C2
InChIInChI=1S/C17H24BrNS/c1-10(13-8-11-5-6-12(13)7-11)19-15-3-2-4-16-14(15)9-17(18)20-16/h9-13,15,19H,2-8H2,1H3
InChIKeyVVTDAZLMCRUZFY-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686630) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(Br)cc21)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VVTDAZLMCRUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNS/c1-10(13-8-11-5-6-12(13)7-11)19-15-3-2-4-16-14(15)9-17(18)20-16/h9-13,15,19H,2-8H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 354.36 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).