1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine

C19H21N3O3 — CID 168514294

IUPAC1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine
SMILESCC(=NOc1cc(N2CCCC2)cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C19H21N3O3/c1-14-5-7-16(8-6-14)15(2)20-25-19-12-17(21-9-3-4-10-21)11-18(13-19)22(23)24/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyNCEIBHWQBZVFHC-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine

1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine (PubChem CID 168514294) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine
PubChem CID168514294
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine
SMILESCC(=NOc1cc(N2CCCC2)cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C19H21N3O3/c1-14-5-7-16(8-6-14)15(2)20-25-19-12-17(21-9-3-4-10-21)11-18(13-19)22(23)24/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyNCEIBHWQBZVFHC-UHFFFAOYSA-N
XLogP4.31
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.31
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

N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
CID 169325797
(Z)-1-(4-chlorophenyl)-N-(3,5-dinitrophenoxy)ethanimine
CID 23584012
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(3-nitrophenyl)pyrrolidine
CID 698267
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
1-(3-nitrophenyl)azetidine
CID 58663764
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine?
The IUPAC name of 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine (CID 168514294) is 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine.
What is the SMILES notation for 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine?
The canonical SMILES for 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine is CC(=NOc1cc(N2CCCC2)cc([N+](=O)[O-])c1)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine?
The InChIKey is NCEIBHWQBZVFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-5-7-16(8-6-14)15(2)20-25-19-12-17(21-9-3-4-10-21)11-18(13-19)22(23)24/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine?
1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine has a molecular weight of 339.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine is sourced from PubChem (CID 168514294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).