2-(dioctylamino)ethane-1,1-diol

C18H39NO2 — CID 87744502

IUPAC2-(dioctylamino)ethane-1,1-diol
SMILESCCCCCCCCN(CCCCCCCC)CC(O)O
InChIInChI=1S/C18H39NO2/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2/h18,20-21H,3-17H2,1-2H3
InChIKeyLKTLGKWQPDFCAM-UHFFFAOYSA-N
MW301.51 g/mol
LogP4.32
Rot. Bonds16

About 2-(dioctylamino)ethane-1,1-diol

2-(dioctylamino)ethane-1,1-diol (PubChem CID 87744502) has the molecular formula C18H39NO2 and a molecular weight of 301.51 g/mol. Its IUPAC name is 2-(dioctylamino)ethane-1,1-diol.

Molecular Properties

Compound Name2-(dioctylamino)ethane-1,1-diol
PubChem CID87744502
Molecular FormulaC18H39NO2
Molecular Weight301.51 g/mol
Exact Mass301.30
IUPAC Name2-(dioctylamino)ethane-1,1-diol
SMILESCCCCCCCCN(CCCCCCCC)CC(O)O
InChIInChI=1S/C18H39NO2/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2/h18,20-21H,3-17H2,1-2H3
InChIKeyLKTLGKWQPDFCAM-UHFFFAOYSA-N
XLogP4.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
CID 173150184
2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
CID 174867707
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-(dipentylamino)butan-2-ol
CID 21496903
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
2-[hexyl(oxido)amino]ethane-1,1-diol
CID 139707310
(2R)-1,1,1-trifluoro-3-[hexyl(pentyl)amino]propan-2-ol
CID 87509068
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343

Frequently Asked Questions

What is the IUPAC name of 2-(dioctylamino)ethane-1,1-diol?
The IUPAC name of 2-(dioctylamino)ethane-1,1-diol (CID 87744502) is 2-(dioctylamino)ethane-1,1-diol.
What is the SMILES notation for 2-(dioctylamino)ethane-1,1-diol?
The canonical SMILES for 2-(dioctylamino)ethane-1,1-diol is CCCCCCCCN(CCCCCCCC)CC(O)O.
What is the InChIKey of 2-(dioctylamino)ethane-1,1-diol?
The InChIKey is LKTLGKWQPDFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2/h18,20-21H,3-17H2,1-2H3.
What are the key properties of 2-(dioctylamino)ethane-1,1-diol?
2-(dioctylamino)ethane-1,1-diol has a molecular weight of 301.51 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioctylamino)ethane-1,1-diol is sourced from PubChem (CID 87744502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).