6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene

C41H50N16O4 — CID 161103284

IUPAC6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1.Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C20H23N9O2.C14H20N6.C7H7NO2/c1-14-23-19(21)25-20(24-14)22-12-3-13-28(2)17-8-4-15(5-9-17)26-27-16-6-10-18(11-7-16)29(30)31;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3,12-13H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-5H,1H3/b27-26+;;
InChIKeyUISGOINSXRDOBV-YOYNBWDYSA-N
MW830.96 g/mol
LogP7.63
Rot. Bonds16

About 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene

6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene (PubChem CID 161103284) has the molecular formula C41H50N16O4 and a molecular weight of 830.96 g/mol. Its IUPAC name is 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene
PubChem CID161103284
Molecular FormulaC41H50N16O4
Molecular Weight830.96 g/mol
Exact Mass830.42
IUPAC Name6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1.Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C20H23N9O2.C14H20N6.C7H7NO2/c1-14-23-19(21)25-20(24-14)22-12-3-13-28(2)17-8-4-15(5-9-17)26-27-16-6-10-18(11-7-16)29(30)31;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3,12-13H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-5H,1H3/b27-26+;;
InChIKeyUISGOINSXRDOBV-YOYNBWDYSA-N
XLogP7.63
TPSA270.92 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.96
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine
CID 159270400
2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21022626
azane;4-chloro-6-methyl-1,3,5-triazin-2-amine;2,4-dichloro-6-methyl-1,3,5-triazine;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;N'-methyl-N'-phenylpropane-1,3-diamine;2,4,6-trichloro-1,3,5-triazine
CID 160905603
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
CID 89258254
2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
CID 89027758
N-[3-(N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 9012111
3-N-[3-(N-methylanilino)propyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276224
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
2-methyl-4-N-[3-(N-methylanilino)propyl]-1H-imidazole-4,5-diamine
CID 55012088
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
(4-nitrophenyl)-phenyldiazene
CID 17222

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene?
The IUPAC name of 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene (CID 161103284) is 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene.
What is the SMILES notation for 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene?
The canonical SMILES for 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1.Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1.
What is the InChIKey of 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene?
The InChIKey is UISGOINSXRDOBV-YOYNBWDYSA-N. The full InChI is InChI=1S/C20H23N9O2.C14H20N6.C7H7NO2/c1-14-23-19(21)25-20(24-14)22-12-3-13-28(2)17-8-4-15(5-9-17)26-27-16-6-10-18(11-7-16)29(30)31;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3,12-13H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-5H,1H3/b27-26+;;.
What are the key properties of 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene?
6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene has a molecular weight of 830.96 g/mol, XLogP of 7.63, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene is sourced from PubChem (CID 161103284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).