N-(2-cyanobutan-2-yl)-3-methylbenzamide

C13H16N2O — CID 51089539

IUPACN-(2-cyanobutan-2-yl)-3-methylbenzamide
SMILESCCC(C)(C#N)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16N2O/c1-4-13(3,9-14)15-12(16)11-7-5-6-10(2)8-11/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyVOWWOBPCCRGOCO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.42
Rot. Bonds3

About N-(2-cyanobutan-2-yl)-3-methylbenzamide

N-(2-cyanobutan-2-yl)-3-methylbenzamide (PubChem CID 51089539) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-3-methylbenzamide
PubChem CID51089539
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(2-cyanobutan-2-yl)-3-methylbenzamide
SMILESCCC(C)(C#N)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16N2O/c1-4-13(3,9-14)15-12(16)11-7-5-6-10(2)8-11/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyVOWWOBPCCRGOCO-UHFFFAOYSA-N
XLogP2.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
N-(2-cyanobutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764912
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
N-(2-cyanobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 62401437
N-(1-amino-2-methylpropan-2-yl)-3-methylbenzamide;hydrochloride
CID 119523789
N-cyano-3-methylbenzamide
CID 79195079
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-3-methylbenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-3-methylbenzamide (CID 51089539) is N-(2-cyanobutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-3-methylbenzamide is CCC(C)(C#N)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-3-methylbenzamide?
The InChIKey is VOWWOBPCCRGOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-13(3,9-14)15-12(16)11-7-5-6-10(2)8-11/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of N-(2-cyanobutan-2-yl)-3-methylbenzamide?
N-(2-cyanobutan-2-yl)-3-methylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 51089539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).