octyl 2-(1,3,5-triazinan-2-yl)benzoate

C18H29N3O2 — CID 141454424

IUPACoctyl 2-(1,3,5-triazinan-2-yl)benzoate
SMILESCCCCCCCCOC(=O)c1ccccc1C1NCNCN1
InChIInChI=1S/C18H29N3O2/c1-2-3-4-5-6-9-12-23-18(22)16-11-8-7-10-15(16)17-20-13-19-14-21-17/h7-8,10-11,17,19-21H,2-6,9,12-14H2,1H3
InChIKeyWVNPERLFCQGSDY-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.90
Rot. Bonds9

About octyl 2-(1,3,5-triazinan-2-yl)benzoate

octyl 2-(1,3,5-triazinan-2-yl)benzoate (PubChem CID 141454424) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is octyl 2-(1,3,5-triazinan-2-yl)benzoate.

Molecular Properties

Compound Nameoctyl 2-(1,3,5-triazinan-2-yl)benzoate
PubChem CID141454424
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nameoctyl 2-(1,3,5-triazinan-2-yl)benzoate
SMILESCCCCCCCCOC(=O)c1ccccc1C1NCNCN1
InChIInChI=1S/C18H29N3O2/c1-2-3-4-5-6-9-12-23-18(22)16-11-8-7-10-15(16)17-20-13-19-14-21-17/h7-8,10-11,17,19-21H,2-6,9,12-14H2,1H3
InChIKeyWVNPERLFCQGSDY-UHFFFAOYSA-N
XLogP2.90
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of octyl 2-(1,3,5-triazinan-2-yl)benzoate?
The IUPAC name of octyl 2-(1,3,5-triazinan-2-yl)benzoate (CID 141454424) is octyl 2-(1,3,5-triazinan-2-yl)benzoate.
What is the SMILES notation for octyl 2-(1,3,5-triazinan-2-yl)benzoate?
The canonical SMILES for octyl 2-(1,3,5-triazinan-2-yl)benzoate is CCCCCCCCOC(=O)c1ccccc1C1NCNCN1.
What is the InChIKey of octyl 2-(1,3,5-triazinan-2-yl)benzoate?
The InChIKey is WVNPERLFCQGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-2-3-4-5-6-9-12-23-18(22)16-11-8-7-10-15(16)17-20-13-19-14-21-17/h7-8,10-11,17,19-21H,2-6,9,12-14H2,1H3.
What are the key properties of octyl 2-(1,3,5-triazinan-2-yl)benzoate?
octyl 2-(1,3,5-triazinan-2-yl)benzoate has a molecular weight of 319.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(1,3,5-triazinan-2-yl)benzoate is sourced from PubChem (CID 141454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).