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

C21H19N3O3 — CID 110842350

IUPACN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
SMILESCc1ccc(Oc2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)cc1C
InChIInChI=1S/C21H19N3O3/c1-15-6-9-21(12-16(15)2)27-20-10-7-17(8-11-20)14-22-23-18-4-3-5-19(13-18)24(25)26/h3-14,23H,1-2H3
InChIKeyLTEUWXUFQKXOHU-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.45
Rot. Bonds6

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

N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline (PubChem CID 110842350) 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]-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
PubChem CID110842350
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
SMILESCc1ccc(Oc2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)cc1C
InChIInChI=1S/C21H19N3O3/c1-15-6-9-21(12-16(15)2)27-20-10-7-17(8-11-20)14-22-23-18-4-3-5-19(13-18)24(25)26/h3-14,23H,1-2H3
InChIKeyLTEUWXUFQKXOHU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
CID 110842153
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840189
3-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841463
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
CID 5213001
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
3,4-dichloro-N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840617
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
4-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841207

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline (CID 110842350) is N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline is Cc1ccc(Oc2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)cc1C.
What is the InChIKey of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline?
The InChIKey is LTEUWXUFQKXOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-15-6-9-21(12-16(15)2)27-20-10-7-17(8-11-20)14-22-23-18-4-3-5-19(13-18)24(25)26/h3-14,23H,1-2H3.
What are the key properties of N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline?
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-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]-3-nitroaniline is sourced from PubChem (CID 110842350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).