N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide

C12H15BrN2O2 — CID 62856321

IUPACN-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccccc1CC(N)=O
InChIInChI=1S/C12H15BrN2O2/c1-2-9(13)12(17)15-10-6-4-3-5-8(10)7-11(14)16/h3-6,9H,2,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyVRJLDWUWIBONDI-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.83
Rot. Bonds5

About N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide

N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide (PubChem CID 62856321) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide
PubChem CID62856321
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccccc1CC(N)=O
InChIInChI=1S/C12H15BrN2O2/c1-2-9(13)12(17)15-10-6-4-3-5-8(10)7-11(14)16/h3-6,9H,2,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyVRJLDWUWIBONDI-UHFFFAOYSA-N
XLogP1.83
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromobutanoylamino)benzamide
CID 23323526
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
2-bromo-N-(2-tert-butylphenyl)butanamide
CID 62855574
N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromo-2-methylpropanamide
CID 114327737
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
N-[2-[[2-(2-amino-2-oxoethyl)phenyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 51080425
2-bromo-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 55125784
N-[2-(2-amino-2-oxoethyl)phenyl]-3-(ethylamino)butanamide
CID 62837196
2-[2-(propylamino)phenyl]acetamide
CID 43738591
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)phenyl]-2-ethylbutanamide
CID 115431675

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide (CID 62856321) is N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide is CCC(Br)C(=O)Nc1ccccc1CC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide?
The InChIKey is VRJLDWUWIBONDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-2-9(13)12(17)15-10-6-4-3-5-8(10)7-11(14)16/h3-6,9H,2,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide?
N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide has a molecular weight of 299.17 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide is sourced from PubChem (CID 62856321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).