1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol

C13H18BrNO2 — CID 112626299

IUPAC1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(N2CCC(CO)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(17)11-2-3-13(12(14)6-11)15-5-4-10(7-15)8-16/h2-3,6,9-10,16-17H,4-5,7-8H2,1H3
InChIKeyVWSCZHRISPQMJL-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.32
Rot. Bonds3

About 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol

1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol (PubChem CID 112626299) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
PubChem CID112626299
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(N2CCC(CO)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(17)11-2-3-13(12(14)6-11)15-5-4-10(7-15)8-16/h2-3,6,9-10,16-17H,4-5,7-8H2,1H3
InChIKeyVWSCZHRISPQMJL-UHFFFAOYSA-N
XLogP2.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
CID 78992812
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
CID 114082228
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764
(1R)-1-[3-bromo-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]ethanol
CID 55216775
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
1-[5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626307
[1-[4-(1-aminoethyl)-2-chlorophenyl]pyrrolidin-3-yl]methanol
CID 112625974
(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 104921365

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol (CID 112626299) is 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol is CC(O)c1ccc(N2CCC(CO)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol?
The InChIKey is VWSCZHRISPQMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(17)11-2-3-13(12(14)6-11)15-5-4-10(7-15)8-16/h2-3,6,9-10,16-17H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol?
1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol has a molecular weight of 300.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol is sourced from PubChem (CID 112626299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).