2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile

C14H17N3O2 — CID 115129616

IUPAC2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
SMILESCn1c(=O)oc2cc(CCNC(C)(C)C#N)ccc21
InChIInChI=1S/C14H17N3O2/c1-14(2,9-15)16-7-6-10-4-5-11-12(8-10)19-13(18)17(11)3/h4-5,8,16H,6-7H2,1-3H3
InChIKeyGTFQFOMWLXSWKH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.57
Rot. Bonds4

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

2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile (PubChem CID 115129616) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
PubChem CID115129616
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
SMILESCn1c(=O)oc2cc(CCNC(C)(C)C#N)ccc21
InChIInChI=1S/C14H17N3O2/c1-14(2,9-15)16-7-6-10-4-5-11-12(8-10)19-13(18)17(11)3/h4-5,8,16H,6-7H2,1-3H3
InChIKeyGTFQFOMWLXSWKH-UHFFFAOYSA-N
XLogP1.57
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[2-(1-methylbenzimidazol-5-yl)ethylamino]propanenitrile
CID 115129612
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
2-[2-(3,4-dichlorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129625
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129047
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile?
The IUPAC name of 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile (CID 115129616) is 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile?
The canonical SMILES for 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile is Cn1c(=O)oc2cc(CCNC(C)(C)C#N)ccc21.
What is the InChIKey of 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile?
The InChIKey is GTFQFOMWLXSWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,9-15)16-7-6-10-4-5-11-12(8-10)19-13(18)17(11)3/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile?
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile is sourced from PubChem (CID 115129616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).