3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol

C18H16ClN3O — CID 169230291

IUPAC3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C18H16ClN3O/c19-12-7-5-11(6-8-12)17-15-3-1-2-4-16(15)18(22-21-17)20-13-9-14(23)10-13/h1-8,13-14,23H,9-10H2,(H,20,22)
InChIKeyPYSMDDKCKIKDDG-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.89
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol

3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol (PubChem CID 169230291) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
PubChem CID169230291
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C18H16ClN3O/c19-12-7-5-11(6-8-12)17-15-3-1-2-4-16(15)18(22-21-17)20-13-9-14(23)10-13/h1-8,13-14,23H,9-10H2,(H,20,22)
InChIKeyPYSMDDKCKIKDDG-UHFFFAOYSA-N
XLogP3.89
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol?
The IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol (CID 169230291) is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol is OC1CC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol?
The InChIKey is PYSMDDKCKIKDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-12-7-5-11(6-8-12)17-15-3-1-2-4-16(15)18(22-21-17)20-13-9-14(23)10-13/h1-8,13-14,23H,9-10H2,(H,20,22).
What are the key properties of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol?
3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol has a molecular weight of 325.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 169230291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).