4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C17H21N3O — CID 69042156

IUPAC4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C17H21N3O/c1-18-11-13-6-4-5-12(9-13)10-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,9,18H,2-3,7-8,10-11H2,1H3,(H,20,21)
InChIKeyLKMPZUARSBFMDM-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.96
Rot. Bonds4

About 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69042156) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69042156
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C17H21N3O/c1-18-11-13-6-4-5-12(9-13)10-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,9,18H,2-3,7-8,10-11H2,1H3,(H,20,21)
InChIKeyLKMPZUARSBFMDM-UHFFFAOYSA-N
XLogP1.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69042156) is 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CNCc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is LKMPZUARSBFMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-18-11-13-6-4-5-12(9-13)10-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,9,18H,2-3,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 283.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69042156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).