2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

C17H21NS — CID 105003494

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1cc(C)c(C)s1
InChIInChI=1S/C17H21NS/c1-11-8-17(19-12(11)2)16(18-3)10-14-9-13-6-4-5-7-15(13)14/h4-8,14,16,18H,9-10H2,1-3H3
InChIKeyVNYAMUSXBMXUJD-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.36
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (PubChem CID 105003494) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
PubChem CID105003494
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1cc(C)c(C)s1
InChIInChI=1S/C17H21NS/c1-11-8-17(19-12(11)2)16(18-3)10-14-9-13-6-4-5-7-15(13)14/h4-8,14,16,18H,9-10H2,1-3H3
InChIKeyVNYAMUSXBMXUJD-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine with MolForge

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 114983670
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
[1-(4,5-dimethylthiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]hydrazine
CID 105289310
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
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-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
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-thiophen-3-ylethanamine
CID 66418209
1-(4,5-dimethylthiophen-2-yl)-N-methyl-2-phenylethanamine
CID 65238920
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)-N-methyl-1-(2-methyl-1,3-oxazol-4-yl)ethanamine
CID 114282631
[2-(3,4-dihydro-2H-chromen-4-yl)-1-(4,5-dimethylthiophen-2-yl)ethyl]hydrazine
CID 105333561

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (CID 105003494) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is CNC(CC1Cc2ccccc21)c1cc(C)c(C)s1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The InChIKey is VNYAMUSXBMXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-11-8-17(19-12(11)2)16(18-3)10-14-9-13-6-4-5-7-15(13)14/h4-8,14,16,18H,9-10H2,1-3H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine has a molecular weight of 271.43 g/mol, XLogP of 4.36, 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)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 105003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).