N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine

C18H17NS — CID 62698294

IUPACN-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1csc2ccccc12
InChIInChI=1S/C18H17NS/c1-2-6-16-13(5-1)9-14(16)10-19-11-15-12-20-18-8-4-3-7-17(15)18/h1-8,12,14,19H,9-11H2
InChIKeyIYIOAGHKRPHQJA-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.33
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine

N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine (PubChem CID 62698294) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
PubChem CID62698294
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1csc2ccccc12
InChIInChI=1S/C18H17NS/c1-2-6-16-13(5-1)9-14(16)10-19-11-15-12-20-18-8-4-3-7-17(15)18/h1-8,12,14,19H,9-11H2
InChIKeyIYIOAGHKRPHQJA-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
CID 63450258
N-(1-benzothiophen-3-ylmethyl)-1-(thian-4-yl)methanamine
CID 113235576
3-[(1-benzothiophen-3-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214140
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 66396186
N-(1-benzothiophen-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55023246
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine
CID 82764479
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine (CID 62698294) is N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine is c1ccc2c(c1)CC2CNCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The InChIKey is IYIOAGHKRPHQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS/c1-2-6-16-13(5-1)9-14(16)10-19-11-15-12-20-18-8-4-3-7-17(15)18/h1-8,12,14,19H,9-11H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine has a molecular weight of 279.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine is sourced from PubChem (CID 62698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).