(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol

C12H17BrO3 — CID 129402931

IUPAC(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)COc1ccc(C)cc1Br
InChIInChI=1S/C12H17BrO3/c1-3-15-7-10(14)8-16-12-5-4-9(2)6-11(12)13/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyLMWQSHDSEIDSBG-JTQLQIEISA-N
MW289.17 g/mol
LogP2.53
Rot. Bonds6

About (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol

(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol (PubChem CID 129402931) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
PubChem CID129402931
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)COc1ccc(C)cc1Br
InChIInChI=1S/C12H17BrO3/c1-3-15-7-10(14)8-16-12-5-4-9(2)6-11(12)13/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyLMWQSHDSEIDSBG-JTQLQIEISA-N
XLogP2.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
CID 64996070
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol (CID 129402931) is (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol is CCOC[C@H](O)COc1ccc(C)cc1Br.
What is the InChIKey of (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol?
The InChIKey is LMWQSHDSEIDSBG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrO3/c1-3-15-7-10(14)8-16-12-5-4-9(2)6-11(12)13/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol?
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol has a molecular weight of 289.17 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol is sourced from PubChem (CID 129402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).