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

C15H17NS — CID 66418209

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccsc1
InChIInChI=1S/C15H17NS/c1-16-15(12-6-7-17-10-12)9-13-8-11-4-2-3-5-14(11)13/h2-7,10,13,15-16H,8-9H2,1H3
InChIKeyBSTHBAIHCXLZMB-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.74
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine (PubChem CID 66418209) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine
PubChem CID66418209
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccsc1
InChIInChI=1S/C15H17NS/c1-16-15(12-6-7-17-10-12)9-13-8-11-4-2-3-5-14(11)13/h2-7,10,13,15-16H,8-9H2,1H3
InChIKeyBSTHBAIHCXLZMB-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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105162851
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 82809564
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105003494
N-methyl-2-(thian-4-yl)-1-thiophen-3-ylethanamine
CID 105153997
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-(2-methyl-1,3-oxazol-4-yl)ethanamine
CID 114282631
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
1-(5-bromothiophen-3-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107194

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine (CID 66418209) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine is CNC(CC1Cc2ccccc21)c1ccsc1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine?
The InChIKey is BSTHBAIHCXLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-16-15(12-6-7-17-10-12)9-13-8-11-4-2-3-5-14(11)13/h2-7,10,13,15-16H,8-9H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine 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 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine is sourced from PubChem (CID 66418209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).