3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine

C16H27NO2S — CID 81302221

IUPAC3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
SMILESCOCCOCCCNC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H27NO2S/c1-13(17-8-5-9-19-11-10-18-2)16-12-14-6-3-4-7-15(14)20-16/h12-13,17H,3-11H2,1-2H3
InChIKeyPVMZMXMGGIMEHB-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.33
Rot. Bonds9

About 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine

3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 81302221) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
PubChem CID81302221
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
SMILESCOCCOCCCNC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H27NO2S/c1-13(17-8-5-9-19-11-10-18-2)16-12-14-6-3-4-7-15(14)20-16/h12-13,17H,3-11H2,1-2H3
InChIKeyPVMZMXMGGIMEHB-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.33
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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Related Compounds

N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 103776584
1-methoxy-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-2-amine
CID 81301050
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81344023
3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781932
N-(2-pyridin-4-ylethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81343232
N-ethyl-4-methoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 105054975
2-[[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 81339392
4-methoxy-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]butan-1-ol
CID 103785453
N-[2-(furan-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81301407

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine (CID 81302221) is 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine is COCCOCCCNC(C)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is PVMZMXMGGIMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13(17-8-5-9-19-11-10-18-2)16-12-14-6-3-4-7-15(14)20-16/h12-13,17H,3-11H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81302221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).