[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol

C13H18BrNO2 — CID 66060298

IUPAC[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Br)c(CC2(CO)CCNC2)c1
InChIInChI=1S/C13H18BrNO2/c1-17-11-2-3-12(14)10(6-11)7-13(9-16)4-5-15-8-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyYOVIMCBHZUPXAS-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.97
Rot. Bonds4

About [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol

[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 66060298) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID66060298
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Br)c(CC2(CO)CCNC2)c1
InChIInChI=1S/C13H18BrNO2/c1-17-11-2-3-12(14)10(6-11)7-13(9-16)4-5-15-8-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyYOVIMCBHZUPXAS-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
[1-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65389985
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
[3-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]methanol
CID 66060007
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 65326633
2-(2-bromo-5-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 110008417
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 65326682
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
4-[(2-bromo-5-methoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 65327796
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604

Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol (CID 66060298) is [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol is COc1ccc(Br)c(CC2(CO)CCNC2)c1.
What is the InChIKey of [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is YOVIMCBHZUPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-17-11-2-3-12(14)10(6-11)7-13(9-16)4-5-15-8-13/h2-3,6,15-16H,4-5,7-9H2,1H3.
What are the key properties of [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol?
[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 300.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 66060298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).