N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine

C17H21NS — CID 66417623

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1cccs1
InChIInChI=1S/C17H21NS/c1-2-9-18-16(17-8-5-10-19-17)12-14-11-13-6-3-4-7-15(13)14/h3-8,10,14,16,18H,2,9,11-12H2,1H3
InChIKeyWUGFIJZIUQBOOA-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.52
Rot. Bonds6

About N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine (PubChem CID 66417623) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
PubChem CID66417623
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1cccs1
InChIInChI=1S/C17H21NS/c1-2-9-18-16(17-8-5-10-19-17)12-14-11-13-6-3-4-7-15(13)14/h3-8,10,14,16,18H,2,9,11-12H2,1H3
InChIKeyWUGFIJZIUQBOOA-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine with MolForge

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Related Compounds

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105003465
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105162859
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105162736
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 66417236
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 66418804
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387274

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine?
The IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine (CID 66417623) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)c1cccs1.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine?
The InChIKey is WUGFIJZIUQBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-9-18-16(17-8-5-10-19-17)12-14-11-13-6-3-4-7-15(13)14/h3-8,10,14,16,18H,2,9,11-12H2,1H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine is sourced from PubChem (CID 66417623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).