1-butoxy-4-(2,6-dimethylphenyl)phthalazine

C20H22N2O — CID 58326573

IUPAC1-butoxy-4-(2,6-dimethylphenyl)phthalazine
SMILESCCCCOc1nnc(-c2c(C)cccc2C)c2ccccc12
InChIInChI=1S/C20H22N2O/c1-4-5-13-23-20-17-12-7-6-11-16(17)19(21-22-20)18-14(2)9-8-10-15(18)3/h6-12H,4-5,13H2,1-3H3
InChIKeyHFRIUEMHZMLKPD-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.09
Rot. Bonds5

About 1-butoxy-4-(2,6-dimethylphenyl)phthalazine

1-butoxy-4-(2,6-dimethylphenyl)phthalazine (PubChem CID 58326573) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-butoxy-4-(2,6-dimethylphenyl)phthalazine.

Molecular Properties

Compound Name1-butoxy-4-(2,6-dimethylphenyl)phthalazine
PubChem CID58326573
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-butoxy-4-(2,6-dimethylphenyl)phthalazine
SMILESCCCCOc1nnc(-c2c(C)cccc2C)c2ccccc12
InChIInChI=1S/C20H22N2O/c1-4-5-13-23-20-17-12-7-6-11-16(17)19(21-22-20)18-14(2)9-8-10-15(18)3/h6-12H,4-5,13H2,1-3H3
InChIKeyHFRIUEMHZMLKPD-UHFFFAOYSA-N
XLogP5.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-(4-ethoxyphenyl)phthalazine
CID 6407038
diethyl-[2-[4-(4-methylphenyl)phthalazin-1-yl]oxyethyl]azanium
CID 6952734
N-methyl-2-(4-methylphthalazin-1-yl)oxyethanamine
CID 62349176
2-butoxy-3-methylbenzenecarboximidamide
CID 107110644
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
2-decoxy-1,3-dimethylbenzene
CID 83057478
1-(4-chlorophenyl)-4-ethoxyphthalazine
CID 6401671
3-butoxy-1,2-benzothiazole
CID 591887
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,4-dibutoxynaphthalene
CID 22016411
1-butoxynaphthalene
CID 13262700
3-butoxypyridazin-4-amine
CID 86147156

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(2,6-dimethylphenyl)phthalazine?
The IUPAC name of 1-butoxy-4-(2,6-dimethylphenyl)phthalazine (CID 58326573) is 1-butoxy-4-(2,6-dimethylphenyl)phthalazine.
What is the SMILES notation for 1-butoxy-4-(2,6-dimethylphenyl)phthalazine?
The canonical SMILES for 1-butoxy-4-(2,6-dimethylphenyl)phthalazine is CCCCOc1nnc(-c2c(C)cccc2C)c2ccccc12.
What is the InChIKey of 1-butoxy-4-(2,6-dimethylphenyl)phthalazine?
The InChIKey is HFRIUEMHZMLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-5-13-23-20-17-12-7-6-11-16(17)19(21-22-20)18-14(2)9-8-10-15(18)3/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 1-butoxy-4-(2,6-dimethylphenyl)phthalazine?
1-butoxy-4-(2,6-dimethylphenyl)phthalazine has a molecular weight of 306.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(2,6-dimethylphenyl)phthalazine is sourced from PubChem (CID 58326573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).