(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile

C14H16N4O — CID 94809769

IUPAC(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile
SMILESC[C@H](C#N)CN(C)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C14H16N4O/c1-11(7-15)9-17(2)10-18-14(19)13-6-4-3-5-12(13)8-16-18/h3-6,8,11H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyTVXXGPMBOSVXIT-LLVKDONJSA-N
MW256.31 g/mol
LogP1.45
Rot. Bonds4

About (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile

(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile (PubChem CID 94809769) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile
PubChem CID94809769
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile
SMILESC[C@H](C#N)CN(C)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C14H16N4O/c1-11(7-15)9-17(2)10-18-14(19)13-6-4-3-5-12(13)8-16-18/h3-6,8,11H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyTVXXGPMBOSVXIT-LLVKDONJSA-N
XLogP1.45
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylphthalazin-1-one
CID 313378
1(2H)-Phthalazinone, 2-(2-(dimethylamino)ethyl)-, hydrochloride
CID 3057187
2-(Propan-2-yl)-1,2-dihydrophthalazin-1-one
CID 12361178
3-[[Methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile
CID 32782803
4-Phenyl-2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 2737972
2-Ethylphthalazin-1(2h)-one
CID 269734
2-(Pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
2-[2-(Dimethylamino)ethyl]phthalazin-1-one
CID 3057188
3-(4-Methyl-1-oxo-2(1H)-phthalazinyl)propanenitrile
CID 17524865
2-[[Benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one
CID 17451034
2-[[Cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]phthalazin-1-one
CID 26028296
2-[[4-(Azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one
CID 35870028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile?
The IUPAC name of (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile (CID 94809769) is (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile is C[C@H](C#N)CN(C)Cn1ncc2ccccc2c1=O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile?
The InChIKey is TVXXGPMBOSVXIT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N4O/c1-11(7-15)9-17(2)10-18-14(19)13-6-4-3-5-12(13)8-16-18/h3-6,8,11H,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile?
(2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile has a molecular weight of 256.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[(1-oxophthalazin-2-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 94809769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).