[1-(aminomethyl)-4-ethylcyclohexyl] acetate

C11H21NO2 — CID 151244439

IUPAC[1-(aminomethyl)-4-ethylcyclohexyl] acetate
SMILESCCC1CCC(CN)(OC(C)=O)CC1
InChIInChI=1S/C11H21NO2/c1-3-10-4-6-11(8-12,7-5-10)14-9(2)13/h10H,3-8,12H2,1-2H3
InChIKeyNQZSAGLTAWJOAL-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.85
Rot. Bonds3

About [1-(aminomethyl)-4-ethylcyclohexyl] acetate

[1-(aminomethyl)-4-ethylcyclohexyl] acetate (PubChem CID 151244439) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is [1-(aminomethyl)-4-ethylcyclohexyl] acetate.

Molecular Properties

Compound Name[1-(aminomethyl)-4-ethylcyclohexyl] acetate
PubChem CID151244439
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name[1-(aminomethyl)-4-ethylcyclohexyl] acetate
SMILESCCC1CCC(CN)(OC(C)=O)CC1
InChIInChI=1S/C11H21NO2/c1-3-10-4-6-11(8-12,7-5-10)14-9(2)13/h10H,3-8,12H2,1-2H3
InChIKeyNQZSAGLTAWJOAL-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-ethylcyclohexyl] acetate?
The IUPAC name of [1-(aminomethyl)-4-ethylcyclohexyl] acetate (CID 151244439) is [1-(aminomethyl)-4-ethylcyclohexyl] acetate.
What is the SMILES notation for [1-(aminomethyl)-4-ethylcyclohexyl] acetate?
The canonical SMILES for [1-(aminomethyl)-4-ethylcyclohexyl] acetate is CCC1CCC(CN)(OC(C)=O)CC1.
What is the InChIKey of [1-(aminomethyl)-4-ethylcyclohexyl] acetate?
The InChIKey is NQZSAGLTAWJOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-10-4-6-11(8-12,7-5-10)14-9(2)13/h10H,3-8,12H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-ethylcyclohexyl] acetate?
[1-(aminomethyl)-4-ethylcyclohexyl] acetate has a molecular weight of 199.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-ethylcyclohexyl] acetate is sourced from PubChem (CID 151244439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).