2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

C23H46N6O2 — CID 139083246

IUPAC2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCNc1nc(NCCCCCCCC)nc(N(CCO)CCO)n1
InChIInChI=1S/C23H46N6O2/c1-3-5-7-9-11-13-15-24-21-26-22(25-16-14-12-10-8-6-4-2)28-23(27-21)29(17-19-30)18-20-31/h30-31H,3-20H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyHHYQJXUPTBYZSJ-UHFFFAOYSA-N
MW438.66 g/mol
LogP4.21
Rot. Bonds21

About 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 139083246) has the molecular formula C23H46N6O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID139083246
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCNc1nc(NCCCCCCCC)nc(N(CCO)CCO)n1
InChIInChI=1S/C23H46N6O2/c1-3-5-7-9-11-13-15-24-21-26-22(25-16-14-12-10-8-6-4-2)28-23(27-21)29(17-19-30)18-20-31/h30-31H,3-20H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyHHYQJXUPTBYZSJ-UHFFFAOYSA-N
XLogP4.21
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-Chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 3107856
2-((4-Chloro-6-(octylamino)-1,3,5-triazin-2-yl)amino)ethanol
CID 1636294
2,2',2'',2'''-(6-(Octadecylamino)-1,3,5-triazine-2,4-diyl)bis(azanetriyl)tetraethanol
CID 3104614
2-[[4,6-Bis(hexylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol
CID 9846213
1-[[4-Amino-6-[bis(2-hydroxypropyl)amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 19611877
2-[[4-(2-Hydroxyethylamino)-6-(2,2,6,6-tetramethylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethanol
CID 19991779
2-[[4-[Butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 20443205
2-[[4-[Bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol
CID 20812534
N-dodecyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 21558199
2-[[4-(2-Hydroxyethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
CID 23295140
2-N,4-N-didodecyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 23295151
2-[[4-(Butylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 23844899

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 139083246) is 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is CCCCCCCCNc1nc(NCCCCCCCC)nc(N(CCO)CCO)n1.
What is the InChIKey of 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is HHYQJXUPTBYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-3-5-7-9-11-13-15-24-21-26-22(25-16-14-12-10-8-6-4-2)28-23(27-21)29(17-19-30)18-20-31/h30-31H,3-20H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 438.66 g/mol, XLogP of 4.21, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 139083246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).