N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol

C19H19N5O7 — CID 71370327

IUPACN,N-diethylquinolin-2-amine;2,4,6-trinitrophenol
SMILESCCN(CC)c1ccc2ccccc2n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2.C6H3N3O7/c1-3-15(4-2)13-10-9-11-7-5-6-8-12(11)14-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-10H,3-4H2,1-2H3;1-2,10H
InChIKeyBQAHMPMZZRYYJK-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.20
Rot. Bonds6

About N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol

N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol (PubChem CID 71370327) has the molecular formula C19H19N5O7 and a molecular weight of 429.39 g/mol. Its IUPAC name is N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-diethylquinolin-2-amine;2,4,6-trinitrophenol
PubChem CID71370327
Molecular FormulaC19H19N5O7
Molecular Weight429.39 g/mol
Exact Mass429.13
IUPAC NameN,N-diethylquinolin-2-amine;2,4,6-trinitrophenol
SMILESCCN(CC)c1ccc2ccccc2n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2.C6H3N3O7/c1-3-15(4-2)13-10-9-11-7-5-6-8-12(11)14-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-10H,3-4H2,1-2H3;1-2,10H
InChIKeyBQAHMPMZZRYYJK-UHFFFAOYSA-N
XLogP4.20
TPSA165.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol?
The IUPAC name of N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol (CID 71370327) is N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol?
The canonical SMILES for N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol is CCN(CC)c1ccc2ccccc2n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol?
The InChIKey is BQAHMPMZZRYYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C6H3N3O7/c1-3-15(4-2)13-10-9-11-7-5-6-8-12(11)14-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-10H,3-4H2,1-2H3;1-2,10H.
What are the key properties of N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol?
N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol has a molecular weight of 429.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylquinolin-2-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 71370327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).