2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride

C21H33ClN6O3 — CID 169001830

IUPAC2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride
SMILESCc1ccc(-c2nc(NCCOCCOCC[NH3+])nc(NCC3CCCO3)n2)cc1.[Cl-]
InChIInChI=1S/C21H32N6O3.ClH/c1-16-4-6-17(7-5-16)19-25-20(23-9-12-29-14-13-28-11-8-22)27-21(26-19)24-15-18-3-2-10-30-18;/h4-7,18H,2-3,8-15,22H2,1H3,(H2,23,24,25,26,27);1H
InChIKeyICKRBJUDQXXQGZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP-1.87
Rot. Bonds13

About 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride

2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride (PubChem CID 169001830) has the molecular formula C21H33ClN6O3 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride.

Molecular Properties

Compound Name2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride
PubChem CID169001830
Molecular FormulaC21H33ClN6O3
Molecular Weight452.99 g/mol
Exact Mass452.23
IUPAC Name2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride
SMILESCc1ccc(-c2nc(NCCOCCOCC[NH3+])nc(NCC3CCCO3)n2)cc1.[Cl-]
InChIInChI=1S/C21H32N6O3.ClH/c1-16-4-6-17(7-5-16)19-25-20(23-9-12-29-14-13-28-11-8-22)27-21(26-19)24-15-18-3-2-10-30-18;/h4-7,18H,2-3,8-15,22H2,1H3,(H2,23,24,25,26,27);1H
InChIKeyICKRBJUDQXXQGZ-UHFFFAOYSA-N
XLogP-1.87
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine
CID 23787222
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23984709
4,6-dimethyl-N-[2-(oxolan-2-ylmethoxy)ethyl]pyrimidin-2-amine
CID 133315058
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
4-methoxy-N-[2-(oxolan-2-ylmethoxy)ethyl]pyrimidin-2-amine
CID 133315051
5-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 43104324
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
4-N-(4-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 30859365
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
4-chloro-N-(oxetan-2-ylmethyl)-6-phenyl-1,3,5-triazin-2-amine
CID 139270644
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 50806151
6-ethoxy-4-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80771271

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride?
The IUPAC name of 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride (CID 169001830) is 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride.
What is the SMILES notation for 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride?
The canonical SMILES for 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride is Cc1ccc(-c2nc(NCCOCCOCC[NH3+])nc(NCC3CCCO3)n2)cc1.[Cl-].
What is the InChIKey of 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride?
The InChIKey is ICKRBJUDQXXQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.ClH/c1-16-4-6-17(7-5-16)19-25-20(23-9-12-29-14-13-28-11-8-22)27-21(26-19)24-15-18-3-2-10-30-18;/h4-7,18H,2-3,8-15,22H2,1H3,(H2,23,24,25,26,27);1H.
What are the key properties of 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride?
2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride has a molecular weight of 452.99 g/mol, XLogP of -1.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride is sourced from PubChem (CID 169001830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).