2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide

C13H17BrClNO2 — CID 114078030

IUPAC2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide
SMILESCOc1ccc(Br)c(C(Cl)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)16-12(17)11(15)9-7-8(18-4)5-6-10(9)14/h5-7,11H,1-4H3,(H,16,17)
InChIKeyDGCDATQXIIBVFW-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.65
Rot. Bonds3

About 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide

2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide (PubChem CID 114078030) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide
PubChem CID114078030
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide
SMILESCOc1ccc(Br)c(C(Cl)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)16-12(17)11(15)9-7-8(18-4)5-6-10(9)14/h5-7,11H,1-4H3,(H,16,17)
InChIKeyDGCDATQXIIBVFW-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.65
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

N-tert-butyl-2-chloro-2-(2-methoxyphenyl)acetamide
CID 62224063
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
(2R)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681138
(2S)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681142
2-(4-bromo-2-fluorophenyl)-N-tert-butyl-2-chloroacetamide
CID 62226278
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396
2-chloro-2-(2,4-dimethoxyphenyl)-N-propan-2-ylacetamide
CID 55048004
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
2-bromo-N-[3-(tert-butylamino)-3-oxopropyl]-5-methoxybenzamide
CID 115609106
2-chloro-2-(2,5-dimethoxyphenyl)-N-ethylacetamide
CID 62226434
2-(2-bromo-5-methoxyphenyl)-2-hydroxy-1-phenylethanone
CID 150726546

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide (CID 114078030) is 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide is COc1ccc(Br)c(C(Cl)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide?
The InChIKey is DGCDATQXIIBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-13(2,3)16-12(17)11(15)9-7-8(18-4)5-6-10(9)14/h5-7,11H,1-4H3,(H,16,17).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide?
2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide has a molecular weight of 334.64 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide is sourced from PubChem (CID 114078030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).