2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol

C36H45N5O3 — CID 90760916

IUPAC2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol
SMILESCCNc1nc(C)nc(NCC)n1.CCc1ccc(Oc2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H18O.C8H15N5.2C6H6O/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H
InChIKeyAWLBCEQFYVYYPV-UHFFFAOYSA-N
MW595.79 g/mol
LogP8.43
Rot. Bonds8

About 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol

2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol (PubChem CID 90760916) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol.

Molecular Properties

Compound Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol
PubChem CID90760916
Molecular FormulaC36H45N5O3
Molecular Weight595.79 g/mol
Exact Mass595.35
IUPAC Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol
SMILESCCNc1nc(C)nc(NCC)n1.CCc1ccc(Oc2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H18O.C8H15N5.2C6H6O/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H
InChIKeyAWLBCEQFYVYYPV-UHFFFAOYSA-N
XLogP8.43
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol?
The IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol (CID 90760916) is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol.
What is the SMILES notation for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol?
The canonical SMILES for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol is CCNc1nc(C)nc(NCC)n1.CCc1ccc(Oc2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol?
The InChIKey is AWLBCEQFYVYYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C8H15N5.2C6H6O/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H.
What are the key properties of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol?
2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol has a molecular weight of 595.79 g/mol, XLogP of 8.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;1-ethyl-4-(4-ethylphenoxy)benzene;phenol is sourced from PubChem (CID 90760916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).