4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline

C25H28N6O3 — CID 118234425

About 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline

4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline (PubChem CID 118234425) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline.

Molecular Properties

• Compound Name: 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline
• PubChem CID: 118234425
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline
• SMILES: COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1/N=N/c1ccc(N(C)C(C)C)cc1
• InChI: InChI=1S/C25H28N6O3/c1-16(2)30(5)20-10-8-19(9-11-20)26-29-23-14-18(4)22(15-25(23)34-6)28-27-21-12-7-17(3)13-24(21)31(32)33/h7-16H,1-6H3/b28-27+,29-26+
• InChIKey: QKKXBNPVBZMZDB-KPXCSAHWSA-N
• XLogP: 7.90
• TPSA: 105.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline?

The IUPAC name of 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline (CID 118234425) is 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline.

What is the SMILES notation for 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline?

The canonical SMILES for 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline is COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1/N=N/c1ccc(N(C)C(C)C)cc1.

What is the InChIKey of 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline?

The InChIKey is QKKXBNPVBZMZDB-KPXCSAHWSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16(2)30(5)20-10-8-19(9-11-20)26-29-23-14-18(4)22(15-25(23)34-6)28-27-21-12-7-17(3)13-24(21)31(32)33/h7-16H,1-6H3/b28-27+,29-26+.

What are the key properties of 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline?

4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline has a molecular weight of 460.54 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 118234425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).