N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol

C18H22N4O7 — CID 154879172

IUPACN,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
SMILESCCN(CC)c1c(C)cccc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N.C6H3N3O7/c1-5-13(6-2)12-10(3)8-7-9-11(12)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-9H,5-6H2,1-4H3;1-2,10H
InChIKeyVDBFNDXCIAHRBG-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.27
Rot. Bonds6

About N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol

N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol (PubChem CID 154879172) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
PubChem CID154879172
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
SMILESCCN(CC)c1c(C)cccc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N.C6H3N3O7/c1-5-13(6-2)12-10(3)8-7-9-11(12)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-9H,5-6H2,1-4H3;1-2,10H
InChIKeyVDBFNDXCIAHRBG-UHFFFAOYSA-N
XLogP4.27
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 131879151
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
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CID 87277719
CID 87277719
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CID 175328132
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol?
The IUPAC name of N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol (CID 154879172) is N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol?
The canonical SMILES for N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol is CCN(CC)c1c(C)cccc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol?
The InChIKey is VDBFNDXCIAHRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C6H3N3O7/c1-5-13(6-2)12-10(3)8-7-9-11(12)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-9H,5-6H2,1-4H3;1-2,10H.
What are the key properties of N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol?
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol has a molecular weight of 406.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol is sourced from PubChem (CID 154879172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).