bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol

C48H67N5O3 — CID 157351782

IUPACbis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol
SMILESCC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.C8H15N5.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyBHPTYKGCBUWFFF-UHFFFAOYSA-N
MW762.10 g/mol
LogP11.87
Rot. Bonds8

About bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol

bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol (PubChem CID 157351782) has the molecular formula C48H67N5O3 and a molecular weight of 762.10 g/mol. Its IUPAC name is bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol.

Molecular Properties

Compound Namebis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol
PubChem CID157351782
Molecular FormulaC48H67N5O3
Molecular Weight762.10 g/mol
Exact Mass761.52
IUPAC Namebis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol
SMILESCC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.C8H15N5.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyBHPTYKGCBUWFFF-UHFFFAOYSA-N
XLogP11.87
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.10
LogP ≤ 511.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol?
The IUPAC name of bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol (CID 157351782) is bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol.
What is the SMILES notation for bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol?
The canonical SMILES for bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol is CC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol?
The InChIKey is BHPTYKGCBUWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C8H15N5.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3.
What are the key properties of bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol?
bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol has a molecular weight of 762.10 g/mol, XLogP of 11.87, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diethylbenzene);2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol is sourced from PubChem (CID 157351782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).