1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone

C18H23NOS — CID 116604066

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2csc3ccccc23)CC1
InChIInChI=1S/C18H23NOS/c1-13-6-8-18(12-19,9-7-13)17(20)10-14-11-21-16-5-3-2-4-15(14)16/h2-5,11,13H,6-10,12,19H2,1H3
InChIKeyCOPUQZSOAPDXDD-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 116604066) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone
PubChem CID116604066
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2csc3ccccc23)CC1
InChIInChI=1S/C18H23NOS/c1-13-6-8-18(12-19,9-7-13)17(20)10-14-11-21-16-5-3-2-4-15(14)16/h2-5,11,13H,6-10,12,19H2,1H3
InChIKeyCOPUQZSOAPDXDD-UHFFFAOYSA-N
XLogP4.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749239
[1-(1-benzothiophen-3-ylmethyl)-3-methylcyclopentyl]methanamine
CID 65401475
[1-(aminomethyl)-4-methylcyclohexyl]-phenylmethanone
CID 116604093
[1-(aminomethyl)-4-methylcyclohexyl]-thiophen-2-ylmethanone
CID 116604219
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350504
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116604069
[1-(aminomethyl)-4-methylcyclohexyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 115442062
N-(4-aminocyclohexyl)-2-(1-benzothiophen-3-yl)-N-methylacetamide;hydrochloride
CID 154578112
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
[1-(1-benzothiophen-3-ylmethyl)cyclohexyl]methanamine
CID 63738318

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone (CID 116604066) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone is CC1CCC(CN)(C(=O)Cc2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is COPUQZSOAPDXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13-6-8-18(12-19,9-7-13)17(20)10-14-11-21-16-5-3-2-4-15(14)16/h2-5,11,13H,6-10,12,19H2,1H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 301.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 116604066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).