5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H22Cl3N5O2 — CID 11112894

IUPAC5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O2/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17/h9-10H,1-8H2,(H4,21,22,23,24)
InChIKeyJDLVAUKOIFUHBR-UHFFFAOYSA-N
MW434.76 g/mol
LogP3.95
Rot. Bonds6

About 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 11112894) has the molecular formula C17H22Cl3N5O2 and a molecular weight of 434.76 g/mol. Its IUPAC name is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID11112894
Molecular FormulaC17H22Cl3N5O2
Molecular Weight434.76 g/mol
Exact Mass433.08
IUPAC Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O2/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17/h9-10H,1-8H2,(H4,21,22,23,24)
InChIKeyJDLVAUKOIFUHBR-UHFFFAOYSA-N
XLogP3.95
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 53.95
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'}

Analyze 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 121750
6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-triazine-2,4-diamine hydrochloride
CID 121749
1-[3-(2,3-Dichlorophenoxy)propoxy]-6,6-Dimethyl-1,6-Dihydro-1,3,5-Triazine-2,4-Diamine
CID 46829298
6,6-Dimethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44522917
5-[3-(2,4,5-Trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
CID 44522964
1-[3-(2,5-Dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44523002
2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 44523026
ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate
CID 44523090
[[6-Amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate
CID 44523149
6,6-Dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 44523150
5-[3-(2,4,5-Trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134140407
5-[3-(2,3-Dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134140535

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 11112894) is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is JDLVAUKOIFUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N5O2/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17/h9-10H,1-8H2,(H4,21,22,23,24).
What are the key properties of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 434.76 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 11112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).