N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C16H23N3S — CID 81345295

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCC(NCCc1nccn1C)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H23N3S/c1-12(17-8-7-16-18-9-10-19(16)2)15-11-13-5-3-4-6-14(13)20-15/h9-12,17H,3-8H2,1-2H3
InChIKeyQMHFWNDLTASJIQ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 81345295) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID81345295
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCC(NCCc1nccn1C)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H23N3S/c1-12(17-8-7-16-18-9-10-19(16)2)15-11-13-5-3-4-6-14(13)20-15/h9-12,17H,3-8H2,1-2H3
InChIKeyQMHFWNDLTASJIQ-UHFFFAOYSA-N
XLogP3.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(1-methylimidazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105011203
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-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 61316345
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81344023
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 61212599
N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 103776584
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 63750927
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81302221
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 105009197
N-[2-(1-methylimidazol-2-yl)ethyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612667

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 81345295) is N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is CC(NCCc1nccn1C)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is QMHFWNDLTASJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(17-8-7-16-18-9-10-19(16)2)15-11-13-5-3-4-6-14(13)20-15/h9-12,17H,3-8H2,1-2H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 81345295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).