diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium

C21H26N3O+ — CID 6952734

IUPACdiethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H25N3O/c1-4-24(5-2)14-15-25-21-19-9-7-6-8-18(19)20(22-23-21)17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3/p+1
InChIKeyKBWKBBCMGOAGKF-UHFFFAOYSA-O
MW336.46 g/mol
LogP2.91
Rot. Bonds7

About diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium

diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium (PubChem CID 6952734) has the molecular formula C21H26N3O+ and a molecular weight of 336.46 g/mol. Its IUPAC name is diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium
PubChem CID6952734
Molecular FormulaC21H26N3O+
Molecular Weight336.46 g/mol
Exact Mass336.21
IUPAC Namediethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H25N3O/c1-4-24(5-2)14-15-25-21-19-9-7-6-8-18(19)20(22-23-21)17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3/p+1
InChIKeyKBWKBBCMGOAGKF-UHFFFAOYSA-O
XLogP2.91
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium?
The IUPAC name of diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium (CID 6952734) is diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium?
The canonical SMILES for diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium is CC[NH+](CC)CCOc1nnc(-c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium?
The InChIKey is KBWKBBCMGOAGKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O/c1-4-24(5-2)14-15-25-21-19-9-7-6-8-18(19)20(22-23-21)17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3/p+1.
What are the key properties of diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium?
diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium has a molecular weight of 336.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium is sourced from PubChem (CID 6952734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).