5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide

C13H15BrN2O — CID 113372673

IUPAC5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC(C)(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyZWVRLVLRIFEFCQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide

5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide (PubChem CID 113372673) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
PubChem CID113372673
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC(C)(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyZWVRLVLRIFEFCQ-UHFFFAOYSA-N
XLogP3.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480
5-bromo-N-cyano-2-methylbenzamide
CID 79194452
5-bromo-N-(3,3-dimethyl-2-oxobutyl)-2-methylbenzamide
CID 65307856
5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
CID 65307660
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
CID 71998630
5-bromo-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 65306886
5-bromo-N-(2,2-difluoroethyl)-2-methylbenzamide
CID 79078701
N-(2-amino-2-methylpropyl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 119629541

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide (CID 113372673) is 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCC(C)(C)C#N.
What is the InChIKey of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The InChIKey is ZWVRLVLRIFEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide is sourced from PubChem (CID 113372673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).