4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride

C22H20ClN3O — CID 157040231

IUPAC4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
SMILESCl.NCc1cccc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H19N3O.ClH/c23-14-17-9-6-10-18(13-17)21-19-11-4-5-12-20(19)22(26)25(24-21)15-16-7-2-1-3-8-16;/h1-13H,14-15,23H2;1H
InChIKeyXIROPEVWXWLLBL-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.99
Rot. Bonds4

About 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride

4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride (PubChem CID 157040231) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
PubChem CID157040231
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
SMILESCl.NCc1cccc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H19N3O.ClH/c23-14-17-9-6-10-18(13-17)21-19-11-4-5-12-20(19)22(26)25(24-21)15-16-7-2-1-3-8-16;/h1-13H,14-15,23H2;1H
InChIKeyXIROPEVWXWLLBL-UHFFFAOYSA-N
XLogP3.99
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
CID 44721584
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide
CID 175387641
2-(3-chloropropyl)-4-(3-fluorophenyl)phthalazin-1-one
CID 142711548
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
CID 44724663
2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one
CID 19615590
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
CID 146653412
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
CID 43834263

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride (CID 157040231) is 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride is Cl.NCc1cccc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride?
The InChIKey is XIROPEVWXWLLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.ClH/c23-14-17-9-6-10-18(13-17)21-19-11-4-5-12-20(19)22(26)25(24-21)15-16-7-2-1-3-8-16;/h1-13H,14-15,23H2;1H.
What are the key properties of 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride?
4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride has a molecular weight of 377.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 157040231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).