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

C19H21NS — CID 105162705

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)C1CSc2ccccc21
InChIInChI=1S/C19H21NS/c1-20-18(11-14-10-13-6-2-3-7-15(13)14)17-12-21-19-9-5-4-8-16(17)19/h2-9,14,17-18,20H,10-12H2,1H3
InChIKeyFWODPNNSGZVCAU-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.19
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 105162705) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID105162705
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)C1CSc2ccccc21
InChIInChI=1S/C19H21NS/c1-20-18(11-14-10-13-6-2-3-7-15(13)14)17-12-21-19-9-5-4-8-16(17)19/h2-9,14,17-18,20H,10-12H2,1H3
InChIKeyFWODPNNSGZVCAU-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 105156258
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
CID 105163853
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984074
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105136455
1-cyclohexyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105079433
1-cycloheptyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105176241
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
1,2-bis(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethylhydrazine
CID 105224824
1-(2,3-dihydro-1-benzothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine
CID 105163222
[1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4-dimethylpentyl]hydrazine
CID 105300003
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (CID 105162705) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is CNC(CC1Cc2ccccc21)C1CSc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is FWODPNNSGZVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-20-18(11-14-10-13-6-2-3-7-15(13)14)17-12-21-19-9-5-4-8-16(17)19/h2-9,14,17-18,20H,10-12H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine has a molecular weight of 295.45 g/mol, XLogP of 4.19, 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-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 105162705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).