2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide

C13H16BrNO3 — CID 135072686

IUPAC2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide
SMILESCOc1ccccc1N(C)C(=O)C(C)(Br)C(C)=O
InChIInChI=1S/C13H16BrNO3/c1-9(16)13(2,14)12(17)15(3)10-7-5-6-8-11(10)18-4/h5-8H,1-4H3
InChIKeyXEABTBIDAYKVCS-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.40
Rot. Bonds4

About 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide

2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide (PubChem CID 135072686) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide
PubChem CID135072686
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide
SMILESCOc1ccccc1N(C)C(=O)C(C)(Br)C(C)=O
InChIInChI=1S/C13H16BrNO3/c1-9(16)13(2,14)12(17)15(3)10-7-5-6-8-11(10)18-4/h5-8H,1-4H3
InChIKeyXEABTBIDAYKVCS-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-methoxyphenyl)-N,3-dimethylbutanamide
CID 64678245
2-carbamothioyl-2-ethyl-N-(2-methoxyphenyl)-N-methylbutanamide
CID 62002449
3-amino-N-(2-methoxyphenyl)-N-methylpropanamide
CID 28795107
3,5-dibromo-N-(2-methoxyphenyl)-N-methylbenzamide
CID 103908080
2-(aminomethyl)-N-(2-methoxyphenyl)-N,4,4-trimethylpentanamide
CID 107471998
N-(2-methoxyphenyl)-N-methyl-2-oxo-1H-pyridine-4-carboxamide
CID 103762954
N-(2-methoxyphenyl)acetohydrazide
CID 14966200
N-(2-methoxyphenyl)-N-methyl-3-oxopentanamide
CID 59676019
N-(2-methoxyphenyl)-N-methylformamide
CID 12838509
2-bromo-N-(2-methoxyphenyl)-N,3-dimethylbenzamide
CID 103853420
2-[1-(2-methoxy-N-methylanilino)-1-oxopropan-2-yl]oxypropanoic acid
CID 154843476
(2S)-2-amino-N-(2-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 104897769

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide?
The IUPAC name of 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide (CID 135072686) is 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide is COc1ccccc1N(C)C(=O)C(C)(Br)C(C)=O.
What is the InChIKey of 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide?
The InChIKey is XEABTBIDAYKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(16)13(2,14)12(17)15(3)10-7-5-6-8-11(10)18-4/h5-8H,1-4H3.
What are the key properties of 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide?
2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide has a molecular weight of 314.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide is sourced from PubChem (CID 135072686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).