N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline

C21H19N3O3 — CID 110842153

IUPACN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
SMILESCc1ccc(Oc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1C
InChIInChI=1S/C21H19N3O3/c1-15-3-10-21(13-16(15)2)27-20-11-4-17(5-12-20)14-22-23-18-6-8-19(9-7-18)24(25)26/h3-14,23H,1-2H3
InChIKeyGHRNOHUMPHBAEZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.45
Rot. Bonds6

About N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline

N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline (PubChem CID 110842153) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
PubChem CID110842153
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
SMILESCc1ccc(Oc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1C
InChIInChI=1S/C21H19N3O3/c1-15-3-10-21(13-16(15)2)27-20-11-4-17(5-12-20)14-22-23-18-6-8-19(9-7-18)24(25)26/h3-14,23H,1-2H3
InChIKeyGHRNOHUMPHBAEZ-UHFFFAOYSA-N
XLogP5.45
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840189
4-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841207
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
3,4-dichloro-N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840617
4-nitro-N-[(Z)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]aniline
CID 7329141
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
3-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841463
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline (CID 110842153) is N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline is Cc1ccc(Oc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1C.
What is the InChIKey of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is GHRNOHUMPHBAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-15-3-10-21(13-16(15)2)27-20-11-4-17(5-12-20)14-22-23-18-6-8-19(9-7-18)24(25)26/h3-14,23H,1-2H3.
What are the key properties of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline?
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 361.40 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 110842153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).