4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one

C17H17N3O — CID 177195970

IUPAC4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
SMILESCc1cc(N)cc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H17N3O/c1-10-7-12(18)8-11(2)15(10)9-16-13-5-3-4-6-14(13)17(21)20-19-16/h3-8H,9,18H2,1-2H3,(H,20,21)
InChIKeyXNCHGOHUHSBXLU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.71
Rot. Bonds2

About 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one

4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one (PubChem CID 177195970) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
PubChem CID177195970
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
SMILESCc1cc(N)cc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H17N3O/c1-10-7-12(18)8-11(2)15(10)9-16-13-5-3-4-6-14(13)17(21)20-19-16/h3-8H,9,18H2,1-2H3,(H,20,21)
InChIKeyXNCHGOHUHSBXLU-UHFFFAOYSA-N
XLogP2.71
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
CID 177195948
6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
CID 177195931
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755
4-[(2-methylanilino)methyl]-2H-phthalazin-1-one
CID 20850439
4-[(2-methylphenoxy)methyl]-2H-phthalazin-1-one
CID 11821543
N-[2-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]acetamide
CID 122191897
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7185876
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103
4-[(3-propan-2-yloxyphenyl)methyl]-2H-phthalazin-1-one
CID 82371112
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one (CID 177195970) is 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one is Cc1cc(N)cc(C)c1Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is XNCHGOHUHSBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-10-7-12(18)8-11(2)15(10)9-16-13-5-3-4-6-14(13)17(21)20-19-16/h3-8H,9,18H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one?
4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 177195970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).