(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol

C12H17BrO2 — CID 129387597

IUPAC(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
SMILESCc1cc(OCC[C@H](C)O)cc(C)c1Br
InChIInChI=1S/C12H17BrO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7,10,14H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyPQNYRTICMNLEIQ-JTQLQIEISA-N
MW273.17 g/mol
LogP3.22
Rot. Bonds4

About (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol

(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol (PubChem CID 129387597) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
PubChem CID129387597
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
SMILESCc1cc(OCC[C@H](C)O)cc(C)c1Br
InChIInChI=1S/C12H17BrO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7,10,14H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyPQNYRTICMNLEIQ-JTQLQIEISA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-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

2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
4-(4-bromophenoxy)butan-2-ol
CID 112686550
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
(2R)-4-[(5-bromo-3,6-dimethyl-2-pyridinyl)oxy]butan-2-ol
CID 59544299
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol?
The IUPAC name of (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol (CID 129387597) is (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol.
What is the SMILES notation for (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol?
The canonical SMILES for (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol is Cc1cc(OCC[C@H](C)O)cc(C)c1Br.
What is the InChIKey of (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol?
The InChIKey is PQNYRTICMNLEIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7,10,14H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol?
(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol has a molecular weight of 273.17 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol is sourced from PubChem (CID 129387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).