4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one

C23H21N3O2 — CID 139531391

IUPAC4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCC(O)Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C23H21N3O2/c27-19(14-16-6-2-1-3-7-16)15-24-18-12-10-17(11-13-18)22-20-8-4-5-9-21(20)23(28)26-25-22/h1-13,19,24,27H,14-15H2,(H,26,28)
InChIKeyXHEMAEBJKMNCER-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.61
Rot. Bonds6

About 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one

4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one (PubChem CID 139531391) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one
PubChem CID139531391
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCC(O)Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C23H21N3O2/c27-19(14-16-6-2-1-3-7-16)15-24-18-12-10-17(11-13-18)22-20-8-4-5-9-21(20)23(28)26-25-22/h1-13,19,24,27H,14-15H2,(H,26,28)
InChIKeyXHEMAEBJKMNCER-UHFFFAOYSA-N
XLogP3.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one (CID 139531391) is 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(NCC(O)Cc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one?
The InChIKey is XHEMAEBJKMNCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c27-19(14-16-6-2-1-3-7-16)15-24-18-12-10-17(11-13-18)22-20-8-4-5-9-21(20)23(28)26-25-22/h1-13,19,24,27H,14-15H2,(H,26,28).
What are the key properties of 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one?
4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one has a molecular weight of 371.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 139531391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).