1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol

C13H19BrO3 — CID 103456639

IUPAC1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
SMILESCOc1ccc(Br)cc1CC(O)C(O)C(C)C
InChIInChI=1S/C13H19BrO3/c1-8(2)13(16)11(15)7-9-6-10(14)4-5-12(9)17-3/h4-6,8,11,13,15-16H,7H2,1-3H3
InChIKeyLGHGGSWACINEQY-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.38
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol

1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol (PubChem CID 103456639) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
PubChem CID103456639
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
SMILESCOc1ccc(Br)cc1CC(O)C(O)C(C)C
InChIInChI=1S/C13H19BrO3/c1-8(2)13(16)11(15)7-9-6-10(14)4-5-12(9)17-3/h4-6,8,11,13,15-16H,7H2,1-3H3
InChIKeyLGHGGSWACINEQY-UHFFFAOYSA-N
XLogP2.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43141128
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CID 81013850
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3-(5-bromo-2-methoxyphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol (CID 103456639) is 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol is COc1ccc(Br)cc1CC(O)C(O)C(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol?
The InChIKey is LGHGGSWACINEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-8(2)13(16)11(15)7-9-6-10(14)4-5-12(9)17-3/h4-6,8,11,13,15-16H,7H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol?
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol has a molecular weight of 303.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol is sourced from PubChem (CID 103456639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).