(3-bromo-4-butoxy-5-ethoxyphenyl)methanol

C13H19BrO3 — CID 43627133

IUPAC(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
SMILESCCCCOc1c(Br)cc(CO)cc1OCC
InChIInChI=1S/C13H19BrO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyKGLYMUVBNCPGLW-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.52
Rot. Bonds7

About (3-bromo-4-butoxy-5-ethoxyphenyl)methanol

(3-bromo-4-butoxy-5-ethoxyphenyl)methanol (PubChem CID 43627133) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is (3-bromo-4-butoxy-5-ethoxyphenyl)methanol.

Molecular Properties

Compound Name(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
PubChem CID43627133
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
SMILESCCCCOc1c(Br)cc(CO)cc1OCC
InChIInChI=1S/C13H19BrO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyKGLYMUVBNCPGLW-UHFFFAOYSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
CID 114472815
[3-bromo-5-ethoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methanol
CID 106453726
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 106705140
[3-bromo-5-ethoxy-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methanol
CID 103003506

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-butoxy-5-ethoxyphenyl)methanol?
The IUPAC name of (3-bromo-4-butoxy-5-ethoxyphenyl)methanol (CID 43627133) is (3-bromo-4-butoxy-5-ethoxyphenyl)methanol.
What is the SMILES notation for (3-bromo-4-butoxy-5-ethoxyphenyl)methanol?
The canonical SMILES for (3-bromo-4-butoxy-5-ethoxyphenyl)methanol is CCCCOc1c(Br)cc(CO)cc1OCC.
What is the InChIKey of (3-bromo-4-butoxy-5-ethoxyphenyl)methanol?
The InChIKey is KGLYMUVBNCPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of (3-bromo-4-butoxy-5-ethoxyphenyl)methanol?
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol has a molecular weight of 303.20 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-butoxy-5-ethoxyphenyl)methanol is sourced from PubChem (CID 43627133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).