2-bromo-3-(4-methylphenoxy)propan-1-ol

C10H13BrO2 — CID 86054992

IUPAC2-bromo-3-(4-methylphenoxy)propan-1-ol
SMILESCc1ccc(OCC(Br)CO)cc1
InChIInChI=1S/C10H13BrO2/c1-8-2-4-10(5-3-8)13-7-9(11)6-12/h2-5,9,12H,6-7H2,1H3
InChIKeyLNFXOBWIFIKPPQ-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.13
Rot. Bonds4

About 2-bromo-3-(4-methylphenoxy)propan-1-ol

2-bromo-3-(4-methylphenoxy)propan-1-ol (PubChem CID 86054992) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-3-(4-methylphenoxy)propan-1-ol.

Molecular Properties

Compound Name2-bromo-3-(4-methylphenoxy)propan-1-ol
PubChem CID86054992
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromo-3-(4-methylphenoxy)propan-1-ol
SMILESCc1ccc(OCC(Br)CO)cc1
InChIInChI=1S/C10H13BrO2/c1-8-2-4-10(5-3-8)13-7-9(11)6-12/h2-5,9,12H,6-7H2,1H3
InChIKeyLNFXOBWIFIKPPQ-UHFFFAOYSA-N
XLogP2.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-(4-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

2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
4-methoxy-2-[(4-methylphenoxy)methyl]butan-1-ol
CID 117236908
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
1-bromo-2-[4-(2-bromo-2-hydroxyethoxy)phenoxy]ethanol
CID 70118989
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
2-(3-fluorophenyl)-3-(4-methylphenoxy)propan-1-ol
CID 117243108
2-(furan-2-ylmethyl)-3-(4-methylphenoxy)propan-1-ol
CID 117246279
1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-methylphenoxy)propan-1-ol?
The IUPAC name of 2-bromo-3-(4-methylphenoxy)propan-1-ol (CID 86054992) is 2-bromo-3-(4-methylphenoxy)propan-1-ol.
What is the SMILES notation for 2-bromo-3-(4-methylphenoxy)propan-1-ol?
The canonical SMILES for 2-bromo-3-(4-methylphenoxy)propan-1-ol is Cc1ccc(OCC(Br)CO)cc1.
What is the InChIKey of 2-bromo-3-(4-methylphenoxy)propan-1-ol?
The InChIKey is LNFXOBWIFIKPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-8-2-4-10(5-3-8)13-7-9(11)6-12/h2-5,9,12H,6-7H2,1H3.
What are the key properties of 2-bromo-3-(4-methylphenoxy)propan-1-ol?
2-bromo-3-(4-methylphenoxy)propan-1-ol has a molecular weight of 245.12 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-methylphenoxy)propan-1-ol is sourced from PubChem (CID 86054992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).