methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate

C13H25NO2 — CID 66098118

IUPACmethyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(C(C)N)CCC(C)CC1C
InChIInChI=1S/C13H25NO2/c1-9-5-6-13(11(3)14,10(2)7-9)8-12(15)16-4/h9-11H,5-8,14H2,1-4H3
InChIKeyRAUFTWNCGPNMOA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate

methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate (PubChem CID 66098118) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate
PubChem CID66098118
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(C(C)N)CCC(C)CC1C
InChIInChI=1S/C13H25NO2/c1-9-5-6-13(11(3)14,10(2)7-9)8-12(15)16-4/h9-11H,5-8,14H2,1-4H3
InChIKeyRAUFTWNCGPNMOA-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate (CID 66098118) is methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate is COC(=O)CC1(C(C)N)CCC(C)CC1C.
What is the InChIKey of methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate?
The InChIKey is RAUFTWNCGPNMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9-5-6-13(11(3)14,10(2)7-9)8-12(15)16-4/h9-11H,5-8,14H2,1-4H3.
What are the key properties of methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate?
methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-aminoethyl)-2,4-dimethylcyclohexyl]acetate is sourced from PubChem (CID 66098118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).