2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile

C14H17N3O2 — CID 115129595

IUPAC2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
SMILESCC(C)(C#N)NCCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N3O2/c1-14(2,9-15)16-6-5-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZOKAWJJPYAHVPD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.45
Rot. Bonds4

About 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile

2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile (PubChem CID 115129595) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
PubChem CID115129595
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
SMILESCC(C)(C#N)NCCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N3O2/c1-14(2,9-15)16-6-5-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZOKAWJJPYAHVPD-UHFFFAOYSA-N
XLogP1.45
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
3-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789899
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The IUPAC name of 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile (CID 115129595) is 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The canonical SMILES for 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile is CC(C)(C#N)NCCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The InChIKey is ZOKAWJJPYAHVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,9-15)16-6-5-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile is sourced from PubChem (CID 115129595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).