4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

C21H34BrN7O2 — CID 23984676

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCNc1nc(NCCOCCOCCN)nc(NCc2ccc(Br)cc2)n1
InChIInChI=1S/C21H34BrN7O2/c1-16(2)7-9-24-19-27-20(25-10-12-31-14-13-30-11-8-23)29-21(28-19)26-15-17-3-5-18(22)6-4-17/h3-6,16H,7-15,23H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyQLEYRYPIFLWZAI-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.11
Rot. Bonds16

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23984676) has the molecular formula C21H34BrN7O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23984676
Molecular FormulaC21H34BrN7O2
Molecular Weight496.45 g/mol
Exact Mass495.20
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCNc1nc(NCCOCCOCCN)nc(NCc2ccc(Br)cc2)n1
InChIInChI=1S/C21H34BrN7O2/c1-16(2)7-9-24-19-27-20(25-10-12-31-14-13-30-11-8-23)29-21(28-19)26-15-17-3-5-18(22)6-4-17/h3-6,16H,7-15,23H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyQLEYRYPIFLWZAI-UHFFFAOYSA-N
XLogP3.11
TPSA119.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (CID 23984676) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is CC(C)CCNc1nc(NCCOCCOCCN)nc(NCc2ccc(Br)cc2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QLEYRYPIFLWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN7O2/c1-16(2)7-9-24-19-27-20(25-10-12-31-14-13-30-11-8-23)29-21(28-19)26-15-17-3-5-18(22)6-4-17/h3-6,16H,7-15,23H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 496.45 g/mol, XLogP of 3.11, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-bromophenyl)methyl]-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23984676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).