(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride

C17H19ClN2O4 — CID 87902986

IUPAC(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
SMILESCCO/N=C/c1ccc(CCOc2cccc([N+](=O)[O-])c2)cc1.Cl
InChIInChI=1S/C17H18N2O4.ClH/c1-2-23-18-13-15-8-6-14(7-9-15)10-11-22-17-5-3-4-16(12-17)19(20)21;/h3-9,12-13H,2,10-11H2,1H3;1H/b18-13+;
InChIKeyIOGBCNAMYVTZSN-PUBYZPQMSA-N
MW350.80 g/mol
LogP4.01
Rot. Bonds8

About (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride

(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride (PubChem CID 87902986) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
PubChem CID87902986
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
SMILESCCO/N=C/c1ccc(CCOc2cccc([N+](=O)[O-])c2)cc1.Cl
InChIInChI=1S/C17H18N2O4.ClH/c1-2-23-18-13-15-8-6-14(7-9-15)10-11-22-17-5-3-4-16(12-17)19(20)21;/h3-9,12-13H,2,10-11H2,1H3;1H/b18-13+;
InChIKeyIOGBCNAMYVTZSN-PUBYZPQMSA-N
XLogP4.01
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
CID 43520034
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-pent-4-enoxybenzene
CID 11183362
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
1-nitro-3-octoxybenzene
CID 3442932
(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
CID 16960354
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
CID 90711762
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
CID 11425592
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride?
The IUPAC name of (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride (CID 87902986) is (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride.
What is the SMILES notation for (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride?
The canonical SMILES for (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride is CCO/N=C/c1ccc(CCOc2cccc([N+](=O)[O-])c2)cc1.Cl.
What is the InChIKey of (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride?
The InChIKey is IOGBCNAMYVTZSN-PUBYZPQMSA-N. The full InChI is InChI=1S/C17H18N2O4.ClH/c1-2-23-18-13-15-8-6-14(7-9-15)10-11-22-17-5-3-4-16(12-17)19(20)21;/h3-9,12-13H,2,10-11H2,1H3;1H/b18-13+;.
What are the key properties of (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride?
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride has a molecular weight of 350.80 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride is sourced from PubChem (CID 87902986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).