1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine

C14H17NS — CID 105112708

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)C1Cc2ccccc2S1
InChIInChI=1S/C14H17NS/c1-3-4-8-12(15-2)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,12,14-15H,8,10H2,1-2H3
InChIKeyJWJKQDFJHGWKDV-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.70
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine (PubChem CID 105112708) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine
PubChem CID105112708
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)C1Cc2ccccc2S1
InChIInChI=1S/C14H17NS/c1-3-4-8-12(15-2)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,12,14-15H,8,10H2,1-2H3
InChIKeyJWJKQDFJHGWKDV-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.70
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

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 105079050
1-(2,3-dihydro-1-benzothiophen-2-yl)hex-4-ynylhydrazine
CID 105334973
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 105090430
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylhexan-1-amine
CID 105130052
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 105101921
2-(5-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylethanamine
CID 103053312
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethylpropan-1-amine
CID 105078795
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 105114270
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methyl-N-propylpentan-1-amine
CID 105138314
[1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylhexyl]hydrazine
CID 105298148
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-2-(1-methylimidazol-2-yl)ethanamine
CID 105167273
1-(2,3-dihydro-1-benzothiophen-2-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 105097285

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine (CID 105112708) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine is CC#CCC(NC)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine?
The InChIKey is JWJKQDFJHGWKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-3-4-8-12(15-2)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,12,14-15H,8,10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine has a molecular weight of 231.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine is sourced from PubChem (CID 105112708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).