1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine

C17H23NS — CID 105181597

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CSc2ccccc21
InChIInChI=1S/C17H23NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,15-16,18H,4,6,10,12-13H2,1-2H3
InChIKeyRQOCNGSQXXJRMP-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.05
Rot. Bonds6

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine (PubChem CID 105181597) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
PubChem CID105181597
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CSc2ccccc21
InChIInChI=1S/C17H23NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,15-16,18H,4,6,10,12-13H2,1-2H3
InChIKeyRQOCNGSQXXJRMP-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.05
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

3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 105157909
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 105150379
N-[1-(2,3-dihydro-1-benzothiophen-3-yl)-2-propoxyethyl]propan-1-amine
CID 105165478
1-(2,3-dihydro-1-benzofuran-3-yl)-N-propylhex-4-yn-1-amine
CID 104807348
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
CID 105125987
N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 105139620
N-[2,3-dihydro-1-benzothiophen-3-yl-(2-methylphenyl)methyl]propan-1-amine
CID 105094887
1-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 79220653
N-[2,3-dihydro-1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 105088283
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-2-yl)methyl]propan-1-amine
CID 105147042
N-propyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)hex-4-yn-1-amine
CID 104806170
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 105150234

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine (CID 105181597) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The InChIKey is RQOCNGSQXXJRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,15-16,18H,4,6,10,12-13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine has a molecular weight of 273.44 g/mol, XLogP of 4.05, 6 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-3-yl)-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 105181597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).