4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol

C44H84N2O3 — CID 139956249

IUPAC4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol
SMILESCCCCCCCCN(CCCCCCCC)CCCOC(CCN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C44H84N2O3/c1-5-9-13-17-21-25-35-45(36-26-22-18-14-10-6-2)39-29-41-48-44(49-43-32-30-42(47)31-33-43)34-40-46(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h30-33,44,47H,5-29,34-41H2,1-4H3
InChIKeyZQZRWQHXOUTCJC-UHFFFAOYSA-N
MW689.17 g/mol
LogP12.94
Rot. Bonds38

About 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol

4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol (PubChem CID 139956249) has the molecular formula C44H84N2O3 and a molecular weight of 689.17 g/mol. Its IUPAC name is 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol.

Molecular Properties

Compound Name4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol
PubChem CID139956249
Molecular FormulaC44H84N2O3
Molecular Weight689.17 g/mol
Exact Mass688.65
IUPAC Name4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol
SMILESCCCCCCCCN(CCCCCCCC)CCCOC(CCN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C44H84N2O3/c1-5-9-13-17-21-25-35-45(36-26-22-18-14-10-6-2)39-29-41-48-44(49-43-32-30-42(47)31-33-43)34-40-46(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h30-33,44,47H,5-29,34-41H2,1-4H3
InChIKeyZQZRWQHXOUTCJC-UHFFFAOYSA-N
XLogP12.94
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 512.94
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-[3-(dihexylamino)-1-[3-(dihexylamino)propoxy]propoxy]phenol
CID 139956478
4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol
CID 139956480
4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol
CID 139956708
4-octan-3-yloxyphenol
CID 54268247
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
4-octadecoxyphenol
CID 22179059
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-(1,1,1-triethoxydecan-2-yloxy)phenol
CID 150429547
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol?
The IUPAC name of 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol (CID 139956249) is 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol.
What is the SMILES notation for 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol?
The canonical SMILES for 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol is CCCCCCCCN(CCCCCCCC)CCCOC(CCN(CCCCCCCC)CCCCCCCC)Oc1ccc(O)cc1.
What is the InChIKey of 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol?
The InChIKey is ZQZRWQHXOUTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O3/c1-5-9-13-17-21-25-35-45(36-26-22-18-14-10-6-2)39-29-41-48-44(49-43-32-30-42(47)31-33-43)34-40-46(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h30-33,44,47H,5-29,34-41H2,1-4H3.
What are the key properties of 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol?
4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol has a molecular weight of 689.17 g/mol, XLogP of 12.94, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol is sourced from PubChem (CID 139956249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).