N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide

C13H15BrN2O — CID 115364797

IUPACN-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2,8-14)9-16-12(17)11-5-3-4-10(6-11)7-15/h3-6H,8-9H2,1-2H3,(H,16,17)
InChIKeyJWLPQEBUIRIIGI-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.71
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide

N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide (PubChem CID 115364797) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
PubChem CID115364797
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2,8-14)9-16-12(17)11-5-3-4-10(6-11)7-15/h3-6H,8-9H2,1-2H3,(H,16,17)
InChIKeyJWLPQEBUIRIIGI-UHFFFAOYSA-N
XLogP2.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983254
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
3-cyano-N-prop-2-enylbenzamide
CID 24701030
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methylpentan-2-yl)benzamide
CID 49366750
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide (CID 115364797) is N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide is CC(C)(CBr)CNC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide?
The InChIKey is JWLPQEBUIRIIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-13(2,8-14)9-16-12(17)11-5-3-4-10(6-11)7-15/h3-6H,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide?
N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide has a molecular weight of 295.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide is sourced from PubChem (CID 115364797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).