3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine

C13H21NS — CID 105083065

IUPAC3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
SMILESCC(C)CC(N)C1CCCc2sccc21
InChIInChI=1S/C13H21NS/c1-9(2)8-12(14)10-4-3-5-13-11(10)6-7-15-13/h6-7,9-10,12H,3-5,8,14H2,1-2H3
InChIKeyYAFMTLXCCOFURU-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.54
Rot. Bonds3

About 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine (PubChem CID 105083065) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
PubChem CID105083065
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
SMILESCC(C)CC(N)C1CCCc2sccc21
InChIInChI=1S/C13H21NS/c1-9(2)8-12(14)10-4-3-5-13-11(10)6-7-15-13/h6-7,9-10,12H,3-5,8,14H2,1-2H3
InChIKeyYAFMTLXCCOFURU-UHFFFAOYSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
CID 129016132
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
CID 105179531
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
2-(1-ethylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105165804
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105110160
2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105131837
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine?
The IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine (CID 105083065) is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine?
The canonical SMILES for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine is CC(C)CC(N)C1CCCc2sccc21.
What is the InChIKey of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine?
The InChIKey is YAFMTLXCCOFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)8-12(14)10-4-3-5-13-11(10)6-7-15-13/h6-7,9-10,12H,3-5,8,14H2,1-2H3.
What are the key properties of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine?
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine has a molecular weight of 223.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine is sourced from PubChem (CID 105083065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).