1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C17H21NOS — CID 115793274

IUPAC1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCC2)c1ccccc1OC
InChIInChI=1S/C17H21NOS/c1-18-17(13-8-4-5-9-14(13)19-2)16-11-12-7-3-6-10-15(12)20-16/h4-5,8-9,11,17-18H,3,6-7,10H2,1-2H3
InChIKeySOHPXRQQMZFSQF-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.94
Rot. Bonds4

About 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 115793274) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID115793274
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCC2)c1ccccc1OC
InChIInChI=1S/C17H21NOS/c1-18-17(13-8-4-5-9-14(13)19-2)16-11-12-7-3-6-10-15(12)20-16/h4-5,8-9,11,17-18H,3,6-7,10H2,1-2H3
InChIKeySOHPXRQQMZFSQF-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 104545915
[(2-fluoro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]hydrazine
CID 105329255
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853789
1-(2-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 43480670
1-(3-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115785734
1-(2-cyclobutylphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105052150
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115852483
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983
1-(3,4-dihydro-2H-chromen-8-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105049004
1-(4-bromo-5-methylthiophen-2-yl)-1-(2-methoxyphenyl)-N-methylmethanamine
CID 102827334
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105011890
2-(2-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016952

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 115793274) is 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is CNC(c1cc2c(s1)CCCC2)c1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is SOHPXRQQMZFSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-18-17(13-8-4-5-9-14(13)19-2)16-11-12-7-3-6-10-15(12)20-16/h4-5,8-9,11,17-18H,3,6-7,10H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 115793274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).