N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol

C14H22N4O7 — CID 19795399

IUPACN-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
SMILESCCN(C(C)C)C(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H19N.C6H3N3O7/c1-6-9(7(2)3)8(4)5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,6H2,1-5H3;1-2,10H
InChIKeyCEJMBXISNUCCIP-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.24
Rot. Bonds6

About N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol

N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol (PubChem CID 19795399) has the molecular formula C14H22N4O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
PubChem CID19795399
Molecular FormulaC14H22N4O7
Molecular Weight358.35 g/mol
Exact Mass358.15
IUPAC NameN-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
SMILESCCN(C(C)C)C(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H19N.C6H3N3O7/c1-6-9(7(2)3)8(4)5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,6H2,1-5H3;1-2,10H
InChIKeyCEJMBXISNUCCIP-UHFFFAOYSA-N
XLogP3.24
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.24
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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
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CID 131879151
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titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
CID 87131013
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol?
The IUPAC name of N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol (CID 19795399) is N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol.
What is the SMILES notation for N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol?
The canonical SMILES for N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol is CCN(C(C)C)C(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol?
The InChIKey is CEJMBXISNUCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C6H3N3O7/c1-6-9(7(2)3)8(4)5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,6H2,1-5H3;1-2,10H.
What are the key properties of N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol?
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol has a molecular weight of 358.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 19795399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).