2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol

C21H45NO5 — CID 165340385

IUPAC2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol
SMILESCCCCC(CC)COC(CC)CCN(CCOCCO)CCOCCO
InChIInChI=1S/C21H45NO5/c1-4-7-8-20(5-2)19-27-21(6-3)9-10-22(11-15-25-17-13-23)12-16-26-18-14-24/h20-21,23-24H,4-19H2,1-3H3
InChIKeyLXRPJLJGELZNPR-UHFFFAOYSA-N
MW391.59 g/mol
LogP2.71
Rot. Bonds21

About 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol

2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol (PubChem CID 165340385) has the molecular formula C21H45NO5 and a molecular weight of 391.59 g/mol. Its IUPAC name is 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol
PubChem CID165340385
Molecular FormulaC21H45NO5
Molecular Weight391.59 g/mol
Exact Mass391.33
IUPAC Name2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol
SMILESCCCCC(CC)COC(CC)CCN(CCOCCO)CCOCCO
InChIInChI=1S/C21H45NO5/c1-4-7-8-20(5-2)19-27-21(6-3)9-10-22(11-15-25-17-13-23)12-16-26-18-14-24/h20-21,23-24H,4-19H2,1-3H3
InChIKeyLXRPJLJGELZNPR-UHFFFAOYSA-N
XLogP2.71
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol (CID 165340385) is 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol is CCCCC(CC)COC(CC)CCN(CCOCCO)CCOCCO.
What is the InChIKey of 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol?
The InChIKey is LXRPJLJGELZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO5/c1-4-7-8-20(5-2)19-27-21(6-3)9-10-22(11-15-25-17-13-23)12-16-26-18-14-24/h20-21,23-24H,4-19H2,1-3H3.
What are the key properties of 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol?
2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol has a molecular weight of 391.59 g/mol, XLogP of 2.71, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-ethylhexoxy)pentyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol is sourced from PubChem (CID 165340385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).