N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline

C23H23N3O2 — CID 23792413

IUPACN-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H23N3O2/c1-3-25(17-20-8-5-4-6-9-20)21-14-12-19(13-15-21)16-24-22-10-7-11-23(18(22)2)26(27)28/h4-16H,3,17H2,1-2H3/b24-16+
InChIKeyBHRNDDYQLUWFPZ-LFVJCYFKSA-N
MW373.46 g/mol
LogP5.68
Rot. Bonds7

About N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline

N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline (PubChem CID 23792413) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
PubChem CID23792413
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC NameN-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H23N3O2/c1-3-25(17-20-8-5-4-6-9-20)21-14-12-19(13-15-21)16-24-22-10-7-11-23(18(22)2)26(27)28/h4-16H,3,17H2,1-2H3/b24-16+
InChIKeyBHRNDDYQLUWFPZ-LFVJCYFKSA-N
XLogP5.68
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-nitrobenzamide
CID 110506592
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
N-(2,3-dimethyl-4-nitrophenyl)-1-phenylmethanimine
CID 67942352
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)methanimine
CID 780602
N-benzyl-4-[(benzylhydrazinylidene)methyl]-N-ethylaniline
CID 110839639
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-phenylacetamide
CID 110515251
N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline
CID 6901390
methyl N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]carbamate
CID 2361352
3-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 2463847
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The IUPAC name of N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline (CID 23792413) is N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline.
What is the SMILES notation for N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The canonical SMILES for N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline is CCN(Cc1ccccc1)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The InChIKey is BHRNDDYQLUWFPZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-3-25(17-20-8-5-4-6-9-20)21-14-12-19(13-15-21)16-24-22-10-7-11-23(18(22)2)26(27)28/h4-16H,3,17H2,1-2H3/b24-16+.
What are the key properties of N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline has a molecular weight of 373.46 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline is sourced from PubChem (CID 23792413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).