4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol

C13H16ClN3O — CID 66108447

IUPAC4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3O/c1-9(6-7-18)8-15-13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,18H,6-8H2,1H3,(H,15,17)
InChIKeyTYIWSYQICXHWPM-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.71
Rot. Bonds5

About 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol

4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol (PubChem CID 66108447) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol
PubChem CID66108447
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3O/c1-9(6-7-18)8-15-13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,18H,6-8H2,1H3,(H,15,17)
InChIKeyTYIWSYQICXHWPM-UHFFFAOYSA-N
XLogP2.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol (CID 66108447) is 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol is CC(CCO)CNc1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol?
The InChIKey is TYIWSYQICXHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(6-7-18)8-15-13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,18H,6-8H2,1H3,(H,15,17).
What are the key properties of 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol?
4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol has a molecular weight of 265.74 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 66108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).