4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol

C21H17N3O — CID 731016

IUPAC4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol
SMILESCc1cccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C21H17N3O/c1-14-5-4-6-15(13-14)20-23-19-8-3-2-7-18(19)21(24-20)22-16-9-11-17(25)12-10-16/h2-13,25H,1H3,(H,22,23,24)
InChIKeyUQNNTLJQMUOLIR-UHFFFAOYSA-N
MW327.39 g/mol
LogP5.05
Rot. Bonds3

About 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol

4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol (PubChem CID 731016) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol
PubChem CID731016
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol
SMILESCc1cccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C21H17N3O/c1-14-5-4-6-15(13-14)20-23-19-8-3-2-7-18(19)21(24-20)22-16-9-11-17(25)12-10-16/h2-13,25H,1H3,(H,22,23,24)
InChIKeyUQNNTLJQMUOLIR-UHFFFAOYSA-N
XLogP5.05
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol?
The IUPAC name of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol (CID 731016) is 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol?
The canonical SMILES for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol is Cc1cccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)c1.
What is the InChIKey of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol?
The InChIKey is UQNNTLJQMUOLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-14-5-4-6-15(13-14)20-23-19-8-3-2-7-18(19)21(24-20)22-16-9-11-17(25)12-10-16/h2-13,25H,1H3,(H,22,23,24).
What are the key properties of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol?
4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol has a molecular weight of 327.39 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 731016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).