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

C13H15BrN2O — CID 113372737

IUPAC4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyFHVIDUWIUJYWRU-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide

4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide (PubChem CID 113372737) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
PubChem CID113372737
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyFHVIDUWIUJYWRU-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

5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364523
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
2,4-dibromo-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103883047
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide (CID 113372737) is 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCC(C)(C)C#N.
What is the InChIKey of 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
The InChIKey is FHVIDUWIUJYWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide?
4-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 4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide is sourced from PubChem (CID 113372737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).