N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C16H19NOS — CID 114909997

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC(NC1CC2CCC1O2)c1cc2ccccc2s1
InChIInChI=1S/C16H19NOS/c1-10(17-13-9-12-6-7-14(13)18-12)16-8-11-4-2-3-5-15(11)19-16/h2-5,8,10,12-14,17H,6-7,9H2,1H3
InChIKeyUWBZCVGTOVKLNE-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.87
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 114909997) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID114909997
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC(NC1CC2CCC1O2)c1cc2ccccc2s1
InChIInChI=1S/C16H19NOS/c1-10(17-13-9-12-6-7-14(13)18-12)16-8-11-4-2-3-5-15(11)19-16/h2-5,8,10,12-14,17H,6-7,9H2,1H3
InChIKeyUWBZCVGTOVKLNE-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 54996870
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 62436426
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611613
N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 81104447
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
CID 82734264
1-[(5-Fluoro-1-benzothiophen-2-yl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587402
N-[3,4-dihydro-2H-pyran-6-yl-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 102648845
N-[3,4-dihydro-2H-pyran-6-yl-(5-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 102648876
N-[3,4-dihydro-2H-pyran-6-yl-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 102649074
N-[3,4-dihydro-2H-pyran-6-yl-(6-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 102649133
N-[2,3-dihydrofuran-5-yl-(5-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 102653025
N-[2,3-dihydrofuran-5-yl-(6-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 102653288

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 114909997) is N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CC(NC1CC2CCC1O2)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is UWBZCVGTOVKLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-10(17-13-9-12-6-7-14(13)18-12)16-8-11-4-2-3-5-15(11)19-16/h2-5,8,10,12-14,17H,6-7,9H2,1H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 273.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 114909997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).