2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide

C12H13BrN2O — CID 107902898

IUPAC2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCC(Br)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C12H13BrN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
InChIKeyRQBZFMKNMVJNCW-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.72
Rot. Bonds4

About 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide

2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 107902898) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID107902898
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCC(Br)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C12H13BrN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
InChIKeyRQBZFMKNMVJNCW-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
CID 78820379
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
2-(aminomethyl)-N-(2-cyanoethyl)-N-phenylpentanamide
CID 65225792
N-(2-cyanoethyl)-2-[3-(hydroxymethyl)anilino]-N-phenylpropanamide
CID 110880289
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 110881384
N-(2-cyanoethyl)-2-(2,5-dichlorophenoxy)-N-phenylpropanamide
CID 4817772
N-(2-cyanoethyl)-2,2-dimethyl-N-phenylbutanamide
CID 62679945
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide (CID 107902898) is 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide is CC(Br)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is RQBZFMKNMVJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide?
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 281.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 107902898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).