N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine

C17H17N3O5 — CID 2825230

IUPACN-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
SMILESCC(C)(C)C(=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-17(2,3)16(12-7-5-4-6-8-12)18-25-15-10-9-13(19(21)22)11-14(15)20(23)24/h4-11H,1-3H3
InChIKeyRWAMUGICPPTWFD-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.33
Rot. Bonds5

About N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine

N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine (PubChem CID 2825230) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine.

Molecular Properties

Compound NameN-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
PubChem CID2825230
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
SMILESCC(C)(C)C(=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-17(2,3)16(12-7-5-4-6-8-12)18-25-15-10-9-13(19(21)22)11-14(15)20(23)24/h4-11H,1-3H3
InChIKeyRWAMUGICPPTWFD-UHFFFAOYSA-N
XLogP4.33
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine?
The IUPAC name of N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine (CID 2825230) is N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine.
What is the SMILES notation for N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine?
The canonical SMILES for N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine is CC(C)(C)C(=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine?
The InChIKey is RWAMUGICPPTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-17(2,3)16(12-7-5-4-6-8-12)18-25-15-10-9-13(19(21)22)11-14(15)20(23)24/h4-11H,1-3H3.
What are the key properties of N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine?
N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine has a molecular weight of 343.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine is sourced from PubChem (CID 2825230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).