2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one

C20H23N3O2 — CID 145365311

IUPAC2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(O)CCc2ccccc2CN)c(=O)c2ccccc12
InChIInChI=1S/C20H23N3O2/c1-14-18-8-4-5-9-19(18)20(25)23(22-14)13-17(24)11-10-15-6-2-3-7-16(15)12-21/h2-9,17,24H,10-13,21H2,1H3
InChIKeyQEXPPKSHPYWRCZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one

2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one (PubChem CID 145365311) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one
PubChem CID145365311
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(O)CCc2ccccc2CN)c(=O)c2ccccc12
InChIInChI=1S/C20H23N3O2/c1-14-18-8-4-5-9-19(18)20(25)23(22-14)13-17(24)11-10-15-6-2-3-7-16(15)12-21/h2-9,17,24H,10-13,21H2,1H3
InChIKeyQEXPPKSHPYWRCZ-UHFFFAOYSA-N
XLogP2.16
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one (CID 145365311) is 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one is Cc1nn(CC(O)CCc2ccccc2CN)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one?
The InChIKey is QEXPPKSHPYWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-18-8-4-5-9-19(18)20(25)23(22-14)13-17(24)11-10-15-6-2-3-7-16(15)12-21/h2-9,17,24H,10-13,21H2,1H3.
What are the key properties of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one?
2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one has a molecular weight of 337.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 145365311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).