1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide

C18H21BrClN5O2 — CID 162676867

IUPAC1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.NC1=NC(c2ccccc2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C18H20ClN5O2.BrH/c19-14-7-9-15(10-8-14)25-11-4-12-26-24-16(13-5-2-1-3-6-13)22-17(20)23-18(24)21;/h1-3,5-10,16H,4,11-12H2,(H4,20,21,22,23);1H
InChIKeyJQWUVGHMFFCSRF-UHFFFAOYSA-N
MW454.76 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide

1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide (PubChem CID 162676867) has the molecular formula C18H21BrClN5O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
PubChem CID162676867
Molecular FormulaC18H21BrClN5O2
Molecular Weight454.76 g/mol
Exact Mass453.06
IUPAC Name1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.NC1=NC(c2ccccc2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C18H20ClN5O2.BrH/c19-14-7-9-15(10-8-14)25-11-4-12-26-24-16(13-5-2-1-3-6-13)22-17(20)23-18(24)21;/h1-3,5-10,16H,4,11-12H2,(H4,20,21,22,23);1H
InChIKeyJQWUVGHMFFCSRF-UHFFFAOYSA-N
XLogP3.26
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 162663229
2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 162676715
5-[3-(4-Chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 56680535
1-[(4-Chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine
CID 155540201
6-[3-(4-chlorophenoxy)propylimino]-2-cyclohexyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000538
6-[3-(2,4-dichlorophenoxy)propylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000540
6-[5-(4-chlorophenoxy)pentylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000544
6-[3-(4-chlorophenoxy)propylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000587
6-[3-(4-chlorophenoxy)propylimino]-2-(2-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000628
6-[3-(3,4-dichlorophenoxy)propylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136033396
2-phenyl-6-[3-(2,4,6-trichlorophenoxy)propylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136033398
6-[3-(4-chlorophenoxy)propylimino]-2-(4-methoxyphenyl)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136033410

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The IUPAC name of 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide (CID 162676867) is 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide is Br.NC1=NC(c2ccccc2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The InChIKey is JQWUVGHMFFCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2.BrH/c19-14-7-9-15(10-8-14)25-11-4-12-26-24-16(13-5-2-1-3-6-13)22-17(20)23-18(24)21;/h1-3,5-10,16H,4,11-12H2,(H4,20,21,22,23);1H.
What are the key properties of 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide has a molecular weight of 454.76 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide is sourced from PubChem (CID 162676867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).