anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine

C21H20N4O — CID 174471557

IUPACanisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCOc1ccccc1.Nc1nnc(Cc2ccncc2)c2ccccc12
InChIInChI=1S/C14H12N4.C7H8O/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10;1-8-7-5-3-2-4-6-7/h1-8H,9H2,(H2,15,18);2-6H,1H3
InChIKeyQGFKGCUNBAPXBA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.89
Rot. Bonds3

About anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine

anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 174471557) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound Nameanisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID174471557
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Nameanisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCOc1ccccc1.Nc1nnc(Cc2ccncc2)c2ccccc12
InChIInChI=1S/C14H12N4.C7H8O/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10;1-8-7-5-3-2-4-6-7/h1-8H,9H2,(H2,15,18);2-6H,1H3
InChIKeyQGFKGCUNBAPXBA-UHFFFAOYSA-N
XLogP3.89
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 174471557) is anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine is COc1ccccc1.Nc1nnc(Cc2ccncc2)c2ccccc12.
What is the InChIKey of anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is QGFKGCUNBAPXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C7H8O/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10;1-8-7-5-3-2-4-6-7/h1-8H,9H2,(H2,15,18);2-6H,1H3.
What are the key properties of anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine?
anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 344.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 174471557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).