1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol

C13H18BrNO2 — CID 114069873

IUPAC1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CCN(c2ccc(C(C)O)c(Br)c2)C1
InChIInChI=1S/C13H18BrNO2/c1-9(16)12-4-3-10(7-13(12)14)15-6-5-11(8-15)17-2/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyFPQOVISXCYBMBY-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.73
Rot. Bonds3

About 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol

1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol (PubChem CID 114069873) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol
PubChem CID114069873
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CCN(c2ccc(C(C)O)c(Br)c2)C1
InChIInChI=1S/C13H18BrNO2/c1-9(16)12-4-3-10(7-13(12)14)15-6-5-11(8-15)17-2/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyFPQOVISXCYBMBY-UHFFFAOYSA-N
XLogP2.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol?
The IUPAC name of 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol (CID 114069873) is 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol is COC1CCN(c2ccc(C(C)O)c(Br)c2)C1.
What is the InChIKey of 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol?
The InChIKey is FPQOVISXCYBMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(16)12-4-3-10(7-13(12)14)15-6-5-11(8-15)17-2/h3-4,7,9,11,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol?
1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol has a molecular weight of 300.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 114069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).