ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate

C14H27NO3 — CID 65052924

IUPACethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate
SMILESCCOC(=O)C(C)OC1(CN)CCC(C)(C)CC1
InChIInChI=1S/C14H27NO3/c1-5-17-12(16)11(2)18-14(10-15)8-6-13(3,4)7-9-14/h11H,5-10,15H2,1-4H3
InChIKeyVPMOUYSJOXFOLW-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.25
Rot. Bonds5

About ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate

ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate (PubChem CID 65052924) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate
PubChem CID65052924
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate
SMILESCCOC(=O)C(C)OC1(CN)CCC(C)(C)CC1
InChIInChI=1S/C14H27NO3/c1-5-17-12(16)11(2)18-14(10-15)8-6-13(3,4)7-9-14/h11H,5-10,15H2,1-4H3
InChIKeyVPMOUYSJOXFOLW-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
CID 65050515
ethyl 2-[1-(aminomethyl)-4-propylcyclohexyl]oxypropanoate
CID 65052370
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate
CID 83036421
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65052436
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-N-(2-methoxyethyl)propanamide
CID 65050735
2-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanamide
CID 65052713
2-[1-(aminomethyl)cycloheptyl]oxy-N-ethylpropanamide
CID 65051480
2-[1-(aminomethyl)cyclopentyl]oxy-N-butylpropanamide
CID 65051029
2-[1-(aminomethyl)-4-propylcyclohexyl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65052853
ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypentanoate
CID 83036005
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
CID 65052800
2-[4-(aminomethyl)oxan-4-yl]oxy-N-propylpropanamide
CID 65051383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate?
The IUPAC name of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate (CID 65052924) is ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate.
What is the SMILES notation for ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate?
The canonical SMILES for ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate is CCOC(=O)C(C)OC1(CN)CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate?
The InChIKey is VPMOUYSJOXFOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-17-12(16)11(2)18-14(10-15)8-6-13(3,4)7-9-14/h11H,5-10,15H2,1-4H3.
What are the key properties of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate?
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate has a molecular weight of 257.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate is sourced from PubChem (CID 65052924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).