4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline

C21H19N3O4 — CID 101413649

IUPAC4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
SMILESCc1ccc(N(c2ccc(C)cc2[N+](=O)[O-])c2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-14-4-8-17(9-5-14)22(18-10-6-15(2)12-20(18)23(25)26)19-11-7-16(3)13-21(19)24(27)28/h4-13H,1-3H3
InChIKeyWBHQRBDZCBNRFH-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.90
Rot. Bonds5

About 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline

4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline (PubChem CID 101413649) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
PubChem CID101413649
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
SMILESCc1ccc(N(c2ccc(C)cc2[N+](=O)[O-])c2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-14-4-8-17(9-5-14)22(18-10-6-15(2)12-20(18)23(25)26)19-11-7-16(3)13-21(19)24(27)28/h4-13H,1-3H3
InChIKeyWBHQRBDZCBNRFH-UHFFFAOYSA-N
XLogP5.90
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-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

1,4-dimethyl-2-nitrobenzene
CID 20849377
2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
4-methyl-2-nitrophenolate
CID 6989903
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?
The IUPAC name of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline (CID 101413649) is 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?
The canonical SMILES for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline is Cc1ccc(N(c2ccc(C)cc2[N+](=O)[O-])c2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?
The InChIKey is WBHQRBDZCBNRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-4-8-17(9-5-14)22(18-10-6-15(2)12-20(18)23(25)26)19-11-7-16(3)13-21(19)24(27)28/h4-13H,1-3H3.
What are the key properties of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline has a molecular weight of 377.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline is sourced from PubChem (CID 101413649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).