N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine

C15H17NS — CID 64984504

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cccs1)C1Cc2ccccc21
InChIInChI=1S/C15H17NS/c1-2-16-15(14-8-5-9-17-14)13-10-11-6-3-4-7-12(11)13/h3-9,13,15-16H,2,10H2,1H3
InChIKeyDVBYQFHXDHHFFO-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.74
Rot. Bonds4

About N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine (PubChem CID 64984504) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
PubChem CID64984504
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cccs1)C1Cc2ccccc21
InChIInChI=1S/C15H17NS/c1-2-16-15(14-8-5-9-17-14)13-10-11-6-3-4-7-12(11)13/h3-9,13,15-16H,2,10H2,1H3
InChIKeyDVBYQFHXDHHFFO-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 961320
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CID 6485298
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CID 7060565
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CID 4868418
CID 4868418
CID 4721499
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CID 24746854
CID 24746854
CID 1817795
CID 1817795
CID 14548167
CID 14548167
CID 18525825
CID 18525825
CID 18525772
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CID 4721388
CID 4721388

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine (CID 64984504) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine is CCNC(c1cccs1)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine?
The InChIKey is DVBYQFHXDHHFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-2-16-15(14-8-5-9-17-14)13-10-11-6-3-4-7-12(11)13/h3-9,13,15-16H,2,10H2,1H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine has a molecular weight of 243.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 64984504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).