3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol

C11H15BrO3 — CID 112620944

IUPAC3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
SMILESCc1cc(Br)cc(CO)c1OCCCO
InChIInChI=1S/C11H15BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-6,13-14H,2-4,7H2,1H3
InChIKeyDESMCQVNSQZLNV-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.01
Rot. Bonds5

About 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol

3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol (PubChem CID 112620944) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
PubChem CID112620944
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
SMILESCc1cc(Br)cc(CO)c1OCCCO
InChIInChI=1S/C11H15BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-6,13-14H,2-4,7H2,1H3
InChIKeyDESMCQVNSQZLNV-UHFFFAOYSA-N
XLogP2.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-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

(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
[5-bromo-3-methyl-2-(2-phenylethoxy)phenyl]methanol
CID 112621072
(5-bromo-2-methoxy-3-methylphenyl)methanol
CID 58993702
[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
CID 115962143
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145
[5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)phenyl]methanol
CID 112620933
[5-bromo-3-methyl-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
CID 112620958

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol (CID 112620944) is 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol is Cc1cc(Br)cc(CO)c1OCCCO.
What is the InChIKey of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol?
The InChIKey is DESMCQVNSQZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-6,13-14H,2-4,7H2,1H3.
What are the key properties of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol?
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol has a molecular weight of 275.14 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol is sourced from PubChem (CID 112620944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).