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

C16H31NO3 — CID 83036421

IUPACethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate
SMILESCCCC(OC1(CN)CCC(C)(C)CC1)C(=O)OCC
InChIInChI=1S/C16H31NO3/c1-5-7-13(14(18)19-6-2)20-16(12-17)10-8-15(3,4)9-11-16/h13H,5-12,17H2,1-4H3
InChIKeyPKGLDECIENVDIX-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.03
Rot. Bonds7

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

ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate (PubChem CID 83036421) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate.

Molecular Properties

Compound Nameethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate
PubChem CID83036421
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate
SMILESCCCC(OC1(CN)CCC(C)(C)CC1)C(=O)OCC
InChIInChI=1S/C16H31NO3/c1-5-7-13(14(18)19-6-2)20-16(12-17)10-8-15(3,4)9-11-16/h13H,5-12,17H2,1-4H3
InChIKeyPKGLDECIENVDIX-UHFFFAOYSA-N
XLogP3.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypentanoate
CID 83036005
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoate
CID 65052924
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
CID 65052800
ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
CID 65050515
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65052436
ethyl 2-[1-(aminomethyl)-4-propylcyclohexyl]oxypropanoate
CID 65052370
2-[1-(aminomethyl)cyclopentyl]oxybutanoic acid
CID 65050864
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-N-(2-methoxyethyl)propanamide
CID 65050735
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
CID 114340349
ethyl 2-piperidin-4-yloxypentanoate
CID 106939245
3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid
CID 65052245
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-N-cyclopropyl-N-methylacetamide
CID 65050897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate?
The IUPAC name of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate (CID 83036421) is ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate.
What is the SMILES notation for ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate?
The canonical SMILES for ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate is CCCC(OC1(CN)CCC(C)(C)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate?
The InChIKey is PKGLDECIENVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-7-13(14(18)19-6-2)20-16(12-17)10-8-15(3,4)9-11-16/h13H,5-12,17H2,1-4H3.
What are the key properties of ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate?
ethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypentanoate has a molecular weight of 285.43 g/mol, XLogP of 3.03, 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)-4,4-dimethylcyclohexyl]oxypentanoate is sourced from PubChem (CID 83036421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).