4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

C33H33BrN2O5 — CID 164988135

About 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (PubChem CID 164988135) has the molecular formula C33H33BrN2O5 and a molecular weight of 617.54 g/mol. Its IUPAC name is 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.

Molecular Properties

• Compound Name: 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
• PubChem CID: 164988135
• Molecular Formula: C33H33BrN2O5
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.16
• IUPAC Name: 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
• SMILES: COc1ccc(Br)cc1.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.Nc1ccc(O)cc1
• InChI: InChI=1S/C20H19NO3.C7H7BrO.C6H7NO/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h3-14,22H,1-2H3;2-5H,1H3;1-4,8H,7H2
• InChIKey: GLQMEAWRWXFJKY-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 97.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?

The IUPAC name of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (CID 164988135) is 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.

What is the SMILES notation for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?

The canonical SMILES for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is COc1ccc(Br)cc1.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.Nc1ccc(O)cc1.

What is the InChIKey of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?

The InChIKey is GLQMEAWRWXFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C7H7BrO.C6H7NO/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h3-14,22H,1-2H3;2-5H,1H3;1-4,8H,7H2.

What are the key properties of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?

4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol has a molecular weight of 617.54 g/mol, XLogP of 8.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is sourced from PubChem (CID 164988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).