N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol

C18H22N4O10 — CID 16637665

IUPACN-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol
SMILESCNCCc1cc(OC)c(OC)c(OC)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19NO3.C6H3N3O7/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13H,5-6H2,1-4H3;1-2,10H
InChIKeyXJXYCKZQWUGCPZ-UHFFFAOYSA-N
MW454.39 g/mol
LogP2.59
Rot. Bonds9

About N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol

N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol (PubChem CID 16637665) has the molecular formula C18H22N4O10 and a molecular weight of 454.39 g/mol. Its IUPAC name is N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol
PubChem CID16637665
Molecular FormulaC18H22N4O10
Molecular Weight454.39 g/mol
Exact Mass454.13
IUPAC NameN-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol
SMILESCNCCc1cc(OC)c(OC)c(OC)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19NO3.C6H3N3O7/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13H,5-6H2,1-4H3;1-2,10H
InChIKeyXJXYCKZQWUGCPZ-UHFFFAOYSA-N
XLogP2.59
TPSA189.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)
CID 131876243
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol?
The IUPAC name of N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol (CID 16637665) is N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol.
What is the SMILES notation for N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol?
The canonical SMILES for N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol is CNCCc1cc(OC)c(OC)c(OC)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol?
The InChIKey is XJXYCKZQWUGCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C6H3N3O7/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13H,5-6H2,1-4H3;1-2,10H.
What are the key properties of N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol?
N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol has a molecular weight of 454.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol is sourced from PubChem (CID 16637665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).