2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine

C21H32Cl3N5O2 — CID 11071040

IUPAC2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
SMILESCCCCCCCCCC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H32Cl3N5O2/c1-2-3-4-5-6-7-8-10-19-27-20(25)28-21(26)29(19)31-12-9-11-30-18-14-16(23)15(22)13-17(18)24/h13-14,19H,2-12H2,1H3,(H4,25,26,27,28)
InChIKeyZCRIUQDEUVZKDU-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.76
Rot. Bonds14

About 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine

2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11071040) has the molecular formula C21H32Cl3N5O2 and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
PubChem CID11071040
Molecular FormulaC21H32Cl3N5O2
Molecular Weight492.88 g/mol
Exact Mass491.16
IUPAC Name2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
SMILESCCCCCCCCCC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H32Cl3N5O2/c1-2-3-4-5-6-7-8-10-19-27-20(25)28-21(26)29(19)31-12-9-11-30-18-14-16(23)15(22)13-17(18)24/h13-14,19H,2-12H2,1H3,(H4,25,26,27,28)
InChIKeyZCRIUQDEUVZKDU-UHFFFAOYSA-N
XLogP5.76
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine (CID 11071040) is 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine is CCCCCCCCCC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is ZCRIUQDEUVZKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl3N5O2/c1-2-3-4-5-6-7-8-10-19-27-20(25)28-21(26)29(19)31-12-9-11-30-18-14-16(23)15(22)13-17(18)24/h13-14,19H,2-12H2,1H3,(H4,25,26,27,28).
What are the key properties of 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 492.88 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).