(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine

C17H19NO2S — CID 146387252

IUPAC(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-2-18-10-8-14(16-7-4-12-21-16)20-15-6-3-5-13-9-11-19-17(13)15/h3-7,9,11-12,14,18H,2,8,10H2,1H3/t14-/m1/s1
InChIKeyPAKKQCAOCDCUSJ-CQSZACIVSA-N
MW301.41 g/mol
LogP4.61
Rot. Bonds7

About (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine

(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 146387252) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine
PubChem CID146387252
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-2-18-10-8-14(16-7-4-12-21-16)20-15-6-3-5-13-9-11-19-17(13)15/h3-7,9,11-12,14,18H,2,8,10H2,1H3/t14-/m1/s1
InChIKeyPAKKQCAOCDCUSJ-CQSZACIVSA-N
XLogP4.61
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine (CID 146387252) is (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine is CCNCC[C@@H](Oc1cccc2ccoc12)c1cccs1.
What is the InChIKey of (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is PAKKQCAOCDCUSJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-18-10-8-14(16-7-4-12-21-16)20-15-6-3-5-13-9-11-19-17(13)15/h3-7,9,11-12,14,18H,2,8,10H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine?
(3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 301.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzofuran-7-yloxy)-N-ethyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 146387252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).