2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide

C13H18BrNO3 — CID 78932238

IUPAC2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C13H18BrNO3/c1-4-15(3)13(17)8-18-12-6-5-10(14)7-11(12)9(2)16/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyXPSGJXOUIHNPOD-VIFPVBQESA-N
MW316.20 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide

2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide (PubChem CID 78932238) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
PubChem CID78932238
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C13H18BrNO3/c1-4-15(3)13(17)8-18-12-6-5-10(14)7-11(12)9(2)16/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyXPSGJXOUIHNPOD-VIFPVBQESA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 102947741
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
1-[5-bromo-2-(ethoxymethoxy)phenyl]ethanol
CID 65369644
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 102948484
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82910581
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
CID 79005339
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 78937363
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-ethyl-N-methylacetamide
CID 55188481
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 78932283

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide (CID 78932238) is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide is CCN(C)C(=O)COc1ccc(Br)cc1[C@H](C)O.
What is the InChIKey of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide?
The InChIKey is XPSGJXOUIHNPOD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-4-15(3)13(17)8-18-12-6-5-10(14)7-11(12)9(2)16/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide?
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide has a molecular weight of 316.20 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 78932238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).