methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate

C13H25NO3 — CID 65052745

IUPACmethyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate
SMILESCCC1CCC(CN)(OCCC(=O)OC)CC1
InChIInChI=1S/C13H25NO3/c1-3-11-4-7-13(10-14,8-5-11)17-9-6-12(15)16-2/h11H,3-10,14H2,1-2H3
InChIKeyQPYDEWBEYWOJAR-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate

methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate (PubChem CID 65052745) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate
PubChem CID65052745
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate
SMILESCCC1CCC(CN)(OCCC(=O)OC)CC1
InChIInChI=1S/C13H25NO3/c1-3-11-4-7-13(10-14,8-5-11)17-9-6-12(15)16-2/h11H,3-10,14H2,1-2H3
InChIKeyQPYDEWBEYWOJAR-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate?
The IUPAC name of methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate (CID 65052745) is methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate is CCC1CCC(CN)(OCCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate?
The InChIKey is QPYDEWBEYWOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-11-4-7-13(10-14,8-5-11)17-9-6-12(15)16-2/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate?
methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate has a molecular weight of 243.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)-4-ethylcyclohexyl]oxypropanoate is sourced from PubChem (CID 65052745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).