1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol

C16H27NOS — CID 79124585

IUPAC1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCCC1CCCC(CN)(C(C)(O)c2sccc2C)C1
InChIInChI=1S/C16H27NOS/c1-4-13-6-5-8-16(10-13,11-17)15(3,18)14-12(2)7-9-19-14/h7,9,13,18H,4-6,8,10-11,17H2,1-3H3
InChIKeyNDBVOUATNJSMNU-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.81
Rot. Bonds4

About 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol

1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol (PubChem CID 79124585) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol
PubChem CID79124585
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCCC1CCCC(CN)(C(C)(O)c2sccc2C)C1
InChIInChI=1S/C16H27NOS/c1-4-13-6-5-8-16(10-13,11-17)15(3,18)14-12(2)7-9-19-14/h7,9,13,18H,4-6,8,10-11,17H2,1-3H3
InChIKeyNDBVOUATNJSMNU-UHFFFAOYSA-N
XLogP3.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol (CID 79124585) is 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol is CCC1CCCC(CN)(C(C)(O)c2sccc2C)C1.
What is the InChIKey of 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol?
The InChIKey is NDBVOUATNJSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-13-6-5-8-16(10-13,11-17)15(3,18)14-12(2)7-9-19-14/h7,9,13,18H,4-6,8,10-11,17H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol?
1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol has a molecular weight of 281.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(3-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 79124585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).