4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one

C21H25N3O — CID 20819149

IUPAC4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one
SMILESCC(CNc1n[nH]c(=O)c2ccccc12)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N3O/c1-14(2)17-10-8-16(9-11-17)12-15(3)13-22-20-18-6-4-5-7-19(18)21(25)24-23-20/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeySMLDXASPIYWMQZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.34
Rot. Bonds6

About 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one

4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one (PubChem CID 20819149) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one
PubChem CID20819149
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one
SMILESCC(CNc1n[nH]c(=O)c2ccccc12)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N3O/c1-14(2)17-10-8-16(9-11-17)12-15(3)13-22-20-18-6-4-5-7-19(18)21(25)24-23-20/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeySMLDXASPIYWMQZ-UHFFFAOYSA-N
XLogP4.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-phenylphenyl)butylamino]-2H-phthalazin-1-one
CID 57187982
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-tert-butyl-2-methyl-3-(4-propan-2-ylphenyl)propan-1-amine
CID 63496736
N-cyclopropyl-2-(4-oxo-3H-phthalazin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 17452042
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755
4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one
CID 160790771
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
CID 175772507
2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
CID 67216679

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one?
The IUPAC name of 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one (CID 20819149) is 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one is CC(CNc1n[nH]c(=O)c2ccccc12)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one?
The InChIKey is SMLDXASPIYWMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14(2)17-10-8-16(9-11-17)12-15(3)13-22-20-18-6-4-5-7-19(18)21(25)24-23-20/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one?
4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(4-propan-2-ylphenyl)propyl]amino]-2H-phthalazin-1-one is sourced from PubChem (CID 20819149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).