1-(3-bromo-2-methylphenyl)-2-propoxyethanol

C12H17BrO2 — CID 115818912

IUPAC1-(3-bromo-2-methylphenyl)-2-propoxyethanol
SMILESCCCOCC(O)c1cccc(Br)c1C
InChIInChI=1S/C12H17BrO2/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12,14H,3,7-8H2,1-2H3
InChIKeyFJYPJYCALHBYIS-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.22
Rot. Bonds5

About 1-(3-bromo-2-methylphenyl)-2-propoxyethanol

1-(3-bromo-2-methylphenyl)-2-propoxyethanol (PubChem CID 115818912) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-propoxyethanol.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-propoxyethanol
PubChem CID115818912
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-(3-bromo-2-methylphenyl)-2-propoxyethanol
SMILESCCCOCC(O)c1cccc(Br)c1C
InChIInChI=1S/C12H17BrO2/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12,14H,3,7-8H2,1-2H3
InChIKeyFJYPJYCALHBYIS-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
CID 105008530
1-(2-bromo-3-fluorophenyl)-2-propoxyethanol
CID 115818859
1-(2-methylphenyl)-2-(2-propoxyethoxy)ethanol
CID 55233858
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
1-(2,3-dimethoxyphenyl)-2-propoxyethanol
CID 79567810
1-(3-bromo-2-chlorophenyl)-2-ethoxyethanol
CID 115818734
1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
CID 114981334
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
1-(5-bromoquinolin-8-yl)-2-propoxyethanol
CID 112618151
1-(2-bromo-3,4-difluorophenyl)-2-propoxyethanol
CID 107538296
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-propoxyethanol?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-propoxyethanol (CID 115818912) is 1-(3-bromo-2-methylphenyl)-2-propoxyethanol.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-propoxyethanol?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-propoxyethanol is CCCOCC(O)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-propoxyethanol?
The InChIKey is FJYPJYCALHBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12,14H,3,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-propoxyethanol?
1-(3-bromo-2-methylphenyl)-2-propoxyethanol has a molecular weight of 273.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-propoxyethanol is sourced from PubChem (CID 115818912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).