3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol

C13H19BrO2 — CID 117117637

IUPAC3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol
SMILESCOc1c(C)c(C)c(CCCO)c(C)c1Br
InChIInChI=1S/C13H19BrO2/c1-8-9(2)13(16-4)12(14)10(3)11(8)6-5-7-15/h15H,5-7H2,1-4H3
InChIKeyQJOVSHBCTUDJGH-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.31
Rot. Bonds4

About 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol

3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol (PubChem CID 117117637) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol
PubChem CID117117637
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol
SMILESCOc1c(C)c(C)c(CCCO)c(C)c1Br
InChIInChI=1S/C13H19BrO2/c1-8-9(2)13(16-4)12(14)10(3)11(8)6-5-7-15/h15H,5-7H2,1-4H3
InChIKeyQJOVSHBCTUDJGH-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219
1-butyl-3,4-dimethoxy-2,5,6-trimethylbenzene
CID 118455439
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
3-(2,4-dimethoxy-3,6-dimethylphenyl)propan-1-ol
CID 117322234
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-ol
CID 117363862
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
4-[2-(4-methoxy-2,3,5-trimethylphenyl)ethylamino]butan-1-ol
CID 115217788
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
4-(2,5-dimethoxy-3,4-dimethylphenyl)butan-1-ol
CID 116926714
2-amino-1-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)ethanol
CID 117115320

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol?
The IUPAC name of 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol (CID 117117637) is 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol.
What is the SMILES notation for 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol?
The canonical SMILES for 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol is COc1c(C)c(C)c(CCCO)c(C)c1Br.
What is the InChIKey of 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol?
The InChIKey is QJOVSHBCTUDJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-8-9(2)13(16-4)12(14)10(3)11(8)6-5-7-15/h15H,5-7H2,1-4H3.
What are the key properties of 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol?
3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol is sourced from PubChem (CID 117117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).