1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol

C13H19BrO2 — CID 112560709

IUPAC1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)cc1OCC(O)CBr
InChIInChI=1S/C13H19BrO2/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(15)7-14/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeyLRJNWARXARLEHC-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.25
Rot. Bonds5

About 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol

1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol (PubChem CID 112560709) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
PubChem CID112560709
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)cc1OCC(O)CBr
InChIInChI=1S/C13H19BrO2/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(15)7-14/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeyLRJNWARXARLEHC-UHFFFAOYSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2951769
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 51629103
1-(4-methylphenyl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanol
CID 63466297
2-(2-ethylbutoxy)-1-methyl-4-propan-2-ylbenzene
CID 82924112
3-amino-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-ol
CID 64897303
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol
CID 24843314
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
1-methyl-4-propan-2-yl-2-(2,2,2-trifluoroethoxy)benzene
CID 81005193

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol (CID 112560709) is 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol is Cc1ccc(C(C)C)cc1OCC(O)CBr.
What is the InChIKey of 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is LRJNWARXARLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(15)7-14/h4-6,9,12,15H,7-8H2,1-3H3.
What are the key properties of 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 287.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 112560709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).