2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane

C27H35N7 — CID 91094549

IUPAC2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
SMILESCC.CC.Nc1cccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)c1
InChIInChI=1S/C23H23N7.2C2H6/c24-19-12-7-13-20(14-19)27-23-29-21(25-15-17-8-3-1-4-9-17)28-22(30-23)26-16-18-10-5-2-6-11-18;2*1-2/h1-14H,15-16,24H2,(H3,25,26,27,28,29,30);2*1-2H3
InChIKeyOESHQMHNKVHSKE-UHFFFAOYSA-N
MW457.63 g/mol
LogP6.47
Rot. Bonds8

About 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane

2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane (PubChem CID 91094549) has the molecular formula C27H35N7 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane.

Molecular Properties

Compound Name2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
PubChem CID91094549
Molecular FormulaC27H35N7
Molecular Weight457.63 g/mol
Exact Mass457.30
IUPAC Name2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
SMILESCC.CC.Nc1cccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)c1
InChIInChI=1S/C23H23N7.2C2H6/c24-19-12-7-13-20(14-19)27-23-29-21(25-15-17-8-3-1-4-9-17)28-22(30-23)26-16-18-10-5-2-6-11-18;2*1-2/h1-14H,15-16,24H2,(H3,25,26,27,28,29,30);2*1-2H3
InChIKeyOESHQMHNKVHSKE-UHFFFAOYSA-N
XLogP6.47
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane?
The IUPAC name of 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane (CID 91094549) is 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane.
What is the SMILES notation for 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane?
The canonical SMILES for 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane is CC.CC.Nc1cccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)c1.
What is the InChIKey of 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane?
The InChIKey is OESHQMHNKVHSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7.2C2H6/c24-19-12-7-13-20(14-19)27-23-29-21(25-15-17-8-3-1-4-9-17)28-22(30-23)26-16-18-10-5-2-6-11-18;2*1-2/h1-14H,15-16,24H2,(H3,25,26,27,28,29,30);2*1-2H3.
What are the key properties of 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane?
2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane has a molecular weight of 457.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane is sourced from PubChem (CID 91094549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).