4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol

C42H80N2O3 — CID 139956708

IUPAC4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol
SMILESCCCCCCCCN(CCCCCCCC)CCOC(CN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C42H80N2O3/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-38-46-42(47-41-31-29-40(45)30-32-41)39-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,42,45H,5-28,33-39H2,1-4H3
InChIKeyGUALEMDSNWFWRJ-UHFFFAOYSA-N
MW661.11 g/mol
LogP12.16
Rot. Bonds36

About 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol

4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol (PubChem CID 139956708) has the molecular formula C42H80N2O3 and a molecular weight of 661.11 g/mol. Its IUPAC name is 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol
PubChem CID139956708
Molecular FormulaC42H80N2O3
Molecular Weight661.11 g/mol
Exact Mass660.62
IUPAC Name4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol
SMILESCCCCCCCCN(CCCCCCCC)CCOC(CN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C42H80N2O3/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-38-46-42(47-41-31-29-40(45)30-32-41)39-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,42,45H,5-28,33-39H2,1-4H3
InChIKeyGUALEMDSNWFWRJ-UHFFFAOYSA-N
XLogP12.16
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol
CID 139956480
4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol
CID 139956249
4-[3-(dihexylamino)-1-[3-(dihexylamino)propoxy]propoxy]phenol
CID 139956478
4-octan-3-yloxyphenol
CID 54268247
4-octadecoxyphenol
CID 22179059
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
4-[(2R)-1-butoxypropan-2-yl]oxyphenol
CID 14418920
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
CID 69246963
4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
CID 58904322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol?
The IUPAC name of 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol (CID 139956708) is 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol.
What is the SMILES notation for 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol?
The canonical SMILES for 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol is CCCCCCCCN(CCCCCCCC)CCOC(CN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1.
What is the InChIKey of 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol?
The InChIKey is GUALEMDSNWFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O3/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-38-46-42(47-41-31-29-40(45)30-32-41)39-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,42,45H,5-28,33-39H2,1-4H3.
What are the key properties of 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol?
4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol has a molecular weight of 661.11 g/mol, XLogP of 12.16, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol is sourced from PubChem (CID 139956708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).