N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine

C13H17NS — CID 105158475

IUPACN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
SMILESC#CC(NCC)C1CCCc2sccc21
InChIInChI=1S/C13H17NS/c1-3-12(14-4-2)10-6-5-7-13-11(10)8-9-15-13/h1,8-10,12,14H,4-7H2,2H3
InChIKeyOMDUCFUSCIYXFS-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.78
Rot. Bonds3

About N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine

N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine (PubChem CID 105158475) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
PubChem CID105158475
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC NameN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
SMILESC#CC(NCC)C1CCCc2sccc21
InChIInChI=1S/C13H17NS/c1-3-12(14-4-2)10-6-5-7-13-11(10)8-9-15-13/h1,8-10,12,14H,4-7H2,2H3
InChIKeyOMDUCFUSCIYXFS-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105098691
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150413
N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105077126
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171881
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
N-ethyl-2-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105096166
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
CID 107011322
N-ethyl-2-(1-methylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105167288

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine?
The IUPAC name of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine (CID 105158475) is N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine is C#CC(NCC)C1CCCc2sccc21.
What is the InChIKey of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine?
The InChIKey is OMDUCFUSCIYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-12(14-4-2)10-6-5-7-13-11(10)8-9-15-13/h1,8-10,12,14H,4-7H2,2H3.
What are the key properties of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine?
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine has a molecular weight of 219.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine is sourced from PubChem (CID 105158475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).