3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile

C14H17N3O2 — CID 116960715

IUPAC3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)C(C#N)C(C)C
InChIInChI=1S/C14H17N3O2/c1-8(2)10(7-15)13(16-3)9-4-5-11-12(6-9)19-14(18)17-11/h4-6,8,10,13,16H,1-3H3,(H,17,18)
InChIKeyDYISMWSNDSJOBV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.18
Rot. Bonds4

About 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile

3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile (PubChem CID 116960715) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
PubChem CID116960715
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)C(C#N)C(C)C
InChIInChI=1S/C14H17N3O2/c1-8(2)10(7-15)13(16-3)9-4-5-11-12(6-9)19-14(18)17-11/h4-6,8,10,13,16H,1-3H3,(H,17,18)
InChIKeyDYISMWSNDSJOBV-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile (CID 116960715) is 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile is CNC(c1ccc2[nH]c(=O)oc2c1)C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The InChIKey is DYISMWSNDSJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8(2)10(7-15)13(16-3)9-4-5-11-12(6-9)19-14(18)17-11/h4-6,8,10,13,16H,1-3H3,(H,17,18).
What are the key properties of 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile has a molecular weight of 259.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile is sourced from PubChem (CID 116960715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).