2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C17H21NS — CID 105091084

IUPAC2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCc1cccc(CC(N)C2CCCc3sccc32)c1
InChIInChI=1S/C17H21NS/c1-12-4-2-5-13(10-12)11-16(18)14-6-3-7-17-15(14)8-9-19-17/h2,4-5,8-10,14,16H,3,6-7,11,18H2,1H3
InChIKeyWKNAQXUMKKXCPC-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.05
Rot. Bonds3

About 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 105091084) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID105091084
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCc1cccc(CC(N)C2CCCc3sccc32)c1
InChIInChI=1S/C17H21NS/c1-12-4-2-5-13(10-12)11-16(18)14-6-3-7-17-15(14)8-9-19-17/h2,4-5,8-10,14,16H,3,6-7,11,18H2,1H3
InChIKeyWKNAQXUMKKXCPC-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
2-(3-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 63247283
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-4-yn-1-amine
CID 105181415
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol
CID 105081906
[2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105290006
2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105131837
2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105110160
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
CID 64984380

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 105091084) is 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is Cc1cccc(CC(N)C2CCCc3sccc32)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is WKNAQXUMKKXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-12-4-2-5-13(10-12)11-16(18)14-6-3-7-17-15(14)8-9-19-17/h2,4-5,8-10,14,16H,3,6-7,11,18H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 271.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 105091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).