4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol

C25H28N6O2 — CID 160520447

IUPAC4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol
SMILESCN1CCN(c2nnc(Nc3ccc(O)cc3)c3ccccc23)CC1.Nc1ccc(O)cc1
InChIInChI=1S/C19H21N5O.C6H7NO/c1-23-10-12-24(13-11-23)19-17-5-3-2-4-16(17)18(21-22-19)20-14-6-8-15(25)9-7-14;7-5-1-3-6(8)4-2-5/h2-9,25H,10-13H2,1H3,(H,20,21);1-4,8H,7H2
InChIKeyQUEWYJQXNWJREP-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.81
Rot. Bonds3

About 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol

4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol (PubChem CID 160520447) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol
PubChem CID160520447
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol
SMILESCN1CCN(c2nnc(Nc3ccc(O)cc3)c3ccccc23)CC1.Nc1ccc(O)cc1
InChIInChI=1S/C19H21N5O.C6H7NO/c1-23-10-12-24(13-11-23)19-17-5-3-2-4-16(17)18(21-22-19)20-14-6-8-15(25)9-7-14;7-5-1-3-6(8)4-2-5/h2-9,25H,10-13H2,1H3,(H,20,21);1-4,8H,7H2
InChIKeyQUEWYJQXNWJREP-UHFFFAOYSA-N
XLogP3.81
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol (CID 160520447) is 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol is CN1CCN(c2nnc(Nc3ccc(O)cc3)c3ccccc23)CC1.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol?
The InChIKey is QUEWYJQXNWJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C6H7NO/c1-23-10-12-24(13-11-23)19-17-5-3-2-4-16(17)18(21-22-19)20-14-6-8-15(25)9-7-14;7-5-1-3-6(8)4-2-5/h2-9,25H,10-13H2,1H3,(H,20,21);1-4,8H,7H2.
What are the key properties of 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol?
4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol has a molecular weight of 444.54 g/mol, XLogP of 3.81, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 160520447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).