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

C15H29NO3 — CID 65052800

IUPACethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
SMILESCCOC(=O)C(CC)OC1(CN)CCC(CC)CC1
InChIInChI=1S/C15H29NO3/c1-4-12-7-9-15(11-16,10-8-12)19-13(5-2)14(17)18-6-3/h12-13H,4-11,16H2,1-3H3
InChIKeyPOZRGSPEFCQRGQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate (PubChem CID 65052800) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate.

Molecular Properties

Compound Nameethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
PubChem CID65052800
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
SMILESCCOC(=O)C(CC)OC1(CN)CCC(CC)CC1
InChIInChI=1S/C15H29NO3/c1-4-12-7-9-15(11-16,10-8-12)19-13(5-2)14(17)18-6-3/h12-13H,4-11,16H2,1-3H3
InChIKeyPOZRGSPEFCQRGQ-UHFFFAOYSA-N
XLogP2.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypentanoate
CID 83036005
ethyl 2-[1-(aminomethyl)-4-propylcyclohexyl]oxypropanoate
CID 65052370
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate
CID 83036421
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate
CID 79125049
[1-(aminomethyl)-4-ethylcyclohexyl] acetate
CID 151244439
ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
CID 65050515
2-[1-(aminomethyl)-4-ethylcyclohexyl]oxy-1-piperidin-1-ylpropan-1-one
CID 65052797
2-[1-(aminomethyl)-4-ethylcyclohexyl]oxy-N-(2-methoxyethyl)propanamide
CID 65052742
2-[1-(aminomethyl)cyclopentyl]oxybutanoic acid
CID 65050864
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate
CID 65052924
(1-ethoxy-4-ethylcycloheptyl)methanamine
CID 66073194
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
CID 114340349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate?
The IUPAC name of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate (CID 65052800) is ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate.
What is the SMILES notation for ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate?
The canonical SMILES for ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate is CCOC(=O)C(CC)OC1(CN)CCC(CC)CC1.
What is the InChIKey of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate?
The InChIKey is POZRGSPEFCQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-12-7-9-15(11-16,10-8-12)19-13(5-2)14(17)18-6-3/h12-13H,4-11,16H2,1-3H3.
What are the key properties of ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate?
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate has a molecular weight of 271.40 g/mol, XLogP of 2.64, 7 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-ethylcyclohexyl]oxybutanoate is sourced from PubChem (CID 65052800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).