2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide

C12H16BrNO3 — CID 102948484

IUPAC2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
SMILESCC(O)c1ccc(Br)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H16BrNO3/c1-8(15)10-5-4-9(13)6-11(10)17-7-12(16)14(2)3/h4-6,8,15H,7H2,1-3H3
InChIKeyRLGCLZAEOFFGJA-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.97
Rot. Bonds4

About 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide

2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide (PubChem CID 102948484) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
PubChem CID102948484
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
SMILESCC(O)c1ccc(Br)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H16BrNO3/c1-8(15)10-5-4-9(13)6-11(10)17-7-12(16)14(2)3/h4-6,8,15H,7H2,1-3H3
InChIKeyRLGCLZAEOFFGJA-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 78932583
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 63366000
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-N,N-dimethylacetamide
CID 82002018
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N-tert-butylacetamide
CID 102948305
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 78932238
1-[4-bromo-2-(2-chloroprop-2-enoxy)phenyl]ethanol
CID 102948397
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 102947741
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide (CID 102948484) is 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide is CC(O)c1ccc(Br)cc1OCC(=O)N(C)C.
What is the InChIKey of 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide?
The InChIKey is RLGCLZAEOFFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(15)10-5-4-9(13)6-11(10)17-7-12(16)14(2)3/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide?
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 302.17 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 102948484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).