ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate

C13H27NO4 — CID 54937936

IUPACethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate
SMILESCCCCCCOCC(O)CNCC(=O)OCC
InChIInChI=1S/C13H27NO4/c1-3-5-6-7-8-17-11-12(15)9-14-10-13(16)18-4-2/h12,14-15H,3-11H2,1-2H3
InChIKeyCCOCFDGTSMCBCX-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.10
Rot. Bonds12

About ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate

ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate (PubChem CID 54937936) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate
PubChem CID54937936
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nameethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate
SMILESCCCCCCOCC(O)CNCC(=O)OCC
InChIInChI=1S/C13H27NO4/c1-3-5-6-7-8-17-11-12(15)9-14-10-13(16)18-4-2/h12,14-15H,3-11H2,1-2H3
InChIKeyCCOCFDGTSMCBCX-UHFFFAOYSA-N
XLogP1.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-hexoxy-2-hydroxypropyl)amino]-2,2-dimethylpropanamide
CID 106276376
2-[(2-hydroxy-3-octoxypropyl)amino]ethyl carbamate
CID 83209945
4-[(2-hydroxy-3-octoxypropyl)amino]butanamide
CID 60908998
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
ethyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]acetate
CID 60908986
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
2-[(2-hydroxy-3-octoxypropyl)amino]propanamide
CID 54938860
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
octyl 2-(2-methylpropylamino)acetate
CID 63065599
2-ethyl-2-[[(3-hexoxy-2-hydroxypropyl)amino]methyl]butan-1-ol
CID 106255999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate (CID 54937936) is ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate is CCCCCCOCC(O)CNCC(=O)OCC.
What is the InChIKey of ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate?
The InChIKey is CCOCFDGTSMCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-3-5-6-7-8-17-11-12(15)9-14-10-13(16)18-4-2/h12,14-15H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate?
ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate has a molecular weight of 261.36 g/mol, XLogP of 1.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-hexoxy-2-hydroxypropyl)amino]acetate is sourced from PubChem (CID 54937936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).