(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine

C18H20N2O4 — CID 16960354

IUPAC(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
SMILESCc1cc(C)cc(OCCCO/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O4/c1-14-9-15(2)11-18(10-14)23-7-4-8-24-19-13-16-5-3-6-17(12-16)20(21)22/h3,5-6,9-13H,4,7-8H2,1-2H3/b19-13+
InChIKeyMDQYOUYXZFFJCA-CPNJWEJPSA-N
MW328.37 g/mol
LogP4.03
Rot. Bonds8

About (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine

(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine (PubChem CID 16960354) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
PubChem CID16960354
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
SMILESCc1cc(C)cc(OCCCO/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O4/c1-14-9-15(2)11-18(10-14)23-7-4-8-24-19-13-16-5-3-6-17(12-16)20(21)22/h3,5-6,9-13H,4,7-8H2,1-2H3/b19-13+
InChIKeyMDQYOUYXZFFJCA-CPNJWEJPSA-N
XLogP4.03
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
CID 87902986
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
N-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22682067
1-(2,3-dihydroindol-1-yl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
CID 6902967
2-[(3-nitrophenyl)methylideneamino]oxy-N-phenyl-N-propan-2-ylacetamide
CID 2415241
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
N-(4-fluorophenyl)-2-[(Z)-(3-nitrophenyl)methylideneamino]oxyacetamide
CID 7919493

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine (CID 16960354) is (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine is Cc1cc(C)cc(OCCCO/N=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine?
The InChIKey is MDQYOUYXZFFJCA-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-14-9-15(2)11-18(10-14)23-7-4-8-24-19-13-16-5-3-6-17(12-16)20(21)22/h3,5-6,9-13H,4,7-8H2,1-2H3/b19-13+.
What are the key properties of (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine?
(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine has a molecular weight of 328.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 16960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).