1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol

C11H15BrO2 — CID 112560473

IUPAC1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CBr)c(C)c1
InChIInChI=1S/C11H15BrO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3
InChIKeyRHOWQQNGPBWXBD-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.44
Rot. Bonds4

About 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol

1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol (PubChem CID 112560473) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
PubChem CID112560473
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CBr)c(C)c1
InChIInChI=1S/C11H15BrO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3
InChIKeyRHOWQQNGPBWXBD-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.44
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

1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
1-(2,4-dimethylphenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107864
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 112560709
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol (CID 112560473) is 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CBr)c(C)c1.
What is the InChIKey of 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol?
The InChIKey is RHOWQQNGPBWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3.
What are the key properties of 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol?
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol has a molecular weight of 259.14 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 112560473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).