2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile

C14H17N3O2 — CID 115130684

IUPAC2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
SMILESCC(C#N)NCC(C)(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-9(7-15)16-8-14(2,3)10-4-5-12-11(6-10)17-13(18)19-12/h4-6,9,16H,8H2,1-3H3,(H,17,18)
InChIKeyIUIJJYIDFNNVNJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.90
Rot. Bonds4

About 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile

2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile (PubChem CID 115130684) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile.

Molecular Properties

Compound Name2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
PubChem CID115130684
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
SMILESCC(C#N)NCC(C)(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-9(7-15)16-8-14(2,3)10-4-5-12-11(6-10)17-13(18)19-12/h4-6,9,16H,8H2,1-3H3,(H,17,18)
InChIKeyIUIJJYIDFNNVNJ-UHFFFAOYSA-N
XLogP1.90
TPSA81.82 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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115196207
1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
CID 115193194
2-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanenitrile
CID 115130612
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115262609
4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
CID 116840936
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
N',2-dimethyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propanehydrazide
CID 116847217
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile?
The IUPAC name of 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile (CID 115130684) is 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile.
What is the SMILES notation for 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile?
The canonical SMILES for 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile is CC(C#N)NCC(C)(C)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile?
The InChIKey is IUIJJYIDFNNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(7-15)16-8-14(2,3)10-4-5-12-11(6-10)17-13(18)19-12/h4-6,9,16H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile?
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile is sourced from PubChem (CID 115130684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).