6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C22H26N6O2 — CID 42894684

IUPAC6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(Cc1nc(N)nc(Nc2ccccc2C)n1)CC1COc2ccccc2O1
InChIInChI=1S/C22H26N6O2/c1-3-28(12-16-14-29-18-10-6-7-11-19(18)30-16)13-20-25-21(23)27-22(26-20)24-17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyXDMVENUCEQJHAS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.17
Rot. Bonds7

About 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 42894684) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID42894684
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(Cc1nc(N)nc(Nc2ccccc2C)n1)CC1COc2ccccc2O1
InChIInChI=1S/C22H26N6O2/c1-3-28(12-16-14-29-18-10-6-7-11-19(18)30-16)13-20-25-21(23)27-22(26-20)24-17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyXDMVENUCEQJHAS-UHFFFAOYSA-N
XLogP3.17
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55410002
2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
CID 17415919
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
6-[(N-methylanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2608348
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78787861
6-[[benzyl(ethyl)amino]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 27157979
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2606773
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 43054305
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-6-methylpyridin-2-amine
CID 133481795
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]isoindole-1,3-dione
CID 7662914
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(4-methylphenyl)methyl]azanium
CID 2455288

Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 42894684) is 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is CCN(Cc1nc(N)nc(Nc2ccccc2C)n1)CC1COc2ccccc2O1.
What is the InChIKey of 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XDMVENUCEQJHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-28(12-16-14-29-18-10-6-7-11-19(18)30-16)13-20-25-21(23)27-22(26-20)24-17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 406.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).