4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one

C16H15N3O2 — CID 177195948

IUPAC4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
SMILESCc1cc(N)cc(C)c1Oc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H15N3O2/c1-9-7-11(17)8-10(2)14(9)21-16-13-6-4-3-5-12(13)15(20)18-19-16/h3-8H,17H2,1-2H3,(H,18,20)
InChIKeyMVFYTJIEWRYFNV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.91
Rot. Bonds2

About 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one

4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one (PubChem CID 177195948) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
PubChem CID177195948
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
SMILESCc1cc(N)cc(C)c1Oc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H15N3O2/c1-9-7-11(17)8-10(2)14(9)21-16-13-6-4-3-5-12(13)15(20)18-19-16/h3-8H,17H2,1-2H3,(H,18,20)
InChIKeyMVFYTJIEWRYFNV-UHFFFAOYSA-N
XLogP2.91
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
CID 135074583
4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
CID 177195970
ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate
CID 155296053
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
CID 155296066
3,5-dimethyl-4-pyridin-2-yloxyaniline
CID 129016357
4-(3-aminophenyl)-2H-phthalazin-1-one;hydrochloride
CID 157040138
4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
3,5-dimethyl-4-(2,4,6-trimethylphenoxy)aniline
CID 167658948
4-[(2-methylphenoxy)methyl]-2H-phthalazin-1-one
CID 11821543

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one (CID 177195948) is 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one is Cc1cc(N)cc(C)c1Oc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one?
The InChIKey is MVFYTJIEWRYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-7-11(17)8-10(2)14(9)21-16-13-6-4-3-5-12(13)15(20)18-19-16/h3-8H,17H2,1-2H3,(H,18,20).
What are the key properties of 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one?
4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one has a molecular weight of 281.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one is sourced from PubChem (CID 177195948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).