2-[3-octadecoxypropyl(propyl)amino]ethanol

C26H55NO2 — CID 157484985

IUPAC2-[3-octadecoxypropyl(propyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCCCN(CCC)CCO
InChIInChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-26-20-22-27(21-4-2)23-24-28/h28H,3-26H2,1-2H3
InChIKeyBWPJRSYPAGQUHQ-UHFFFAOYSA-N
MW413.73 g/mol
LogP7.36
Rot. Bonds25

About 2-[3-octadecoxypropyl(propyl)amino]ethanol

2-[3-octadecoxypropyl(propyl)amino]ethanol (PubChem CID 157484985) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is 2-[3-octadecoxypropyl(propyl)amino]ethanol.

Molecular Properties

Compound Name2-[3-octadecoxypropyl(propyl)amino]ethanol
PubChem CID157484985
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Name2-[3-octadecoxypropyl(propyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCCCN(CCC)CCO
InChIInChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-26-20-22-27(21-4-2)23-24-28/h28H,3-26H2,1-2H3
InChIKeyBWPJRSYPAGQUHQ-UHFFFAOYSA-N
XLogP7.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
2-[3-dodecoxypropyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanol
CID 3020326
2-[2-hydroxyethyl(2-octadecoxyethyl)amino]ethanol
CID 57180340
3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
CID 14389695
2-[octadecyl(propyl)amino]ethanol
CID 151447456
2-[hexadecyl(propyl)amino]ethanol
CID 18346925
1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
CID 170754920
2-[hexatriacontyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanol
CID 54313523
2-[2-butoxyethyl(butyl)amino]ethanol
CID 62016788
2-[heptyl(propyl)amino]ethanol;methanethiol
CID 177227133
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[hexadecyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59297390

Frequently Asked Questions

What is the IUPAC name of 2-[3-octadecoxypropyl(propyl)amino]ethanol?
The IUPAC name of 2-[3-octadecoxypropyl(propyl)amino]ethanol (CID 157484985) is 2-[3-octadecoxypropyl(propyl)amino]ethanol.
What is the SMILES notation for 2-[3-octadecoxypropyl(propyl)amino]ethanol?
The canonical SMILES for 2-[3-octadecoxypropyl(propyl)amino]ethanol is CCCCCCCCCCCCCCCCCCOCCCN(CCC)CCO.
What is the InChIKey of 2-[3-octadecoxypropyl(propyl)amino]ethanol?
The InChIKey is BWPJRSYPAGQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-26-20-22-27(21-4-2)23-24-28/h28H,3-26H2,1-2H3.
What are the key properties of 2-[3-octadecoxypropyl(propyl)amino]ethanol?
2-[3-octadecoxypropyl(propyl)amino]ethanol has a molecular weight of 413.73 g/mol, XLogP of 7.36, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-octadecoxypropyl(propyl)amino]ethanol is sourced from PubChem (CID 157484985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).