2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide

C12H16BrNO4 — CID 139669776

IUPAC2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CBr)c1
InChIInChI=1S/C12H16BrNO4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyLYCUMASAKVKZEA-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.25
Rot. Bonds6

About 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide

2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 139669776) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
PubChem CID139669776
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CBr)c1
InChIInChI=1S/C12H16BrNO4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyLYCUMASAKVKZEA-UHFFFAOYSA-N
XLogP1.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
CID 138544619
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235
1-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 119719575
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 119287242
2-amino-N-[2-[2,5-bis(trideuteriomethoxy)phenyl]-2-hydroxyethyl]acetamide
CID 45359029
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55654201
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-propylguanidine
CID 75420917
1-(3-chloro-4-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 55696560
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-propan-2-ylphenyl)urea
CID 51944364
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 95129214
N-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylcyclopropane-1-carboxamide
CID 95382656
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-pyridin-2-ylurea
CID 95129792

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide (CID 139669776) is 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide is COc1ccc(OC)c(C(O)CNC(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is LYCUMASAKVKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide?
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 318.17 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 139669776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).