2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile

C14H17N3O2 — CID 116946210

IUPAC2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H17N3O2/c1-3-9(7-15)14(16)10-4-5-12-11(6-10)17(2)13(18)8-19-12/h4-6,9,14H,3,8,16H2,1-2H3
InChIKeyCTYWSXAIVBDOQA-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.59
Rot. Bonds3

About 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile

2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile (PubChem CID 116946210) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
PubChem CID116946210
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H17N3O2/c1-3-9(7-15)14(16)10-4-5-12-11(6-10)17(2)13(18)8-19-12/h4-6,9,14H,3,8,16H2,1-2H3
InChIKeyCTYWSXAIVBDOQA-UHFFFAOYSA-N
XLogP1.59
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116935208
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile?
The IUPAC name of 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile (CID 116946210) is 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile?
The canonical SMILES for 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile is CCC(C#N)C(N)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile?
The InChIKey is CTYWSXAIVBDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9(7-15)14(16)10-4-5-12-11(6-10)17(2)13(18)8-19-12/h4-6,9,14H,3,8,16H2,1-2H3.
What are the key properties of 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile?
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile is sourced from PubChem (CID 116946210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).