ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate

C13H25NO3 — CID 79125049

IUPACethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(CN)CCC(CC)CC1
InChIInChI=1S/C13H25NO3/c1-3-10-5-7-13(9-14,8-6-10)11(15)12(16)17-4-2/h10-11,15H,3-9,14H2,1-2H3
InChIKeyJVFPXKDCSWNPAC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate

ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate (PubChem CID 79125049) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate
PubChem CID79125049
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(CN)CCC(CC)CC1
InChIInChI=1S/C13H25NO3/c1-3-10-5-7-13(9-14,8-6-10)11(15)12(16)17-4-2/h10-11,15H,3-9,14H2,1-2H3
InChIKeyJVFPXKDCSWNPAC-UHFFFAOYSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
CID 65052800
ethyl 2-(1-fluoro-4-propylcyclohexyl)-2-hydroxyacetate
CID 165450789
[1-(aminomethyl)-4-ethylcyclohexyl]-(oxan-4-yl)methanol
CID 79138758
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-methylphenyl)methanol
CID 79138792
2-[1-(1-aminoethyl)-4-ethylcyclohexyl]acetic acid
CID 66096041
[1-(aminomethyl)-4-ethylcyclohexyl]-(5-methylfuran-2-yl)methanol
CID 79134973
(3-ethyl-1-propan-2-ylcyclopentyl)methanamine
CID 130515064
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-propan-2-ylphenyl)methanol
CID 79123405
[1-(aminomethyl)-4-ethylcyclohexyl] acetate
CID 151244439
methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
CID 79123304
[1-(aminomethyl)-4-ethylcyclohexyl]-(2,5-dimethylphenyl)methanol
CID 79138985
[1-(aminomethyl)-4-ethylcyclohexyl]-(2,3-dimethylphenyl)methanol
CID 79138258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate (CID 79125049) is ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate is CCOC(=O)C(O)C1(CN)CCC(CC)CC1.
What is the InChIKey of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate?
The InChIKey is JVFPXKDCSWNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-10-5-7-13(9-14,8-6-10)11(15)12(16)17-4-2/h10-11,15H,3-9,14H2,1-2H3.
What are the key properties of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate?
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate has a molecular weight of 243.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate is sourced from PubChem (CID 79125049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).