4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol

C20H16N4O — CID 135444587

IUPAC4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O/c25-16-7-5-15(6-8-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-21-12-10-14/h1-12,25H,13H2,(H,22,24)
InChIKeyWQADYQNSWQTHBP-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.06
Rot. Bonds4

About 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol

4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (PubChem CID 135444587) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
PubChem CID135444587
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O/c25-16-7-5-15(6-8-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-21-12-10-14/h1-12,25H,13H2,(H,22,24)
InChIKeyWQADYQNSWQTHBP-UHFFFAOYSA-N
XLogP4.06
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (CID 135444587) is 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is Oc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The InChIKey is WQADYQNSWQTHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c25-16-7-5-15(6-8-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-21-12-10-14/h1-12,25H,13H2,(H,22,24).
What are the key properties of 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol has a molecular weight of 328.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 135444587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).