3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol

C13H18BrNO2 — CID 65327604

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
SMILESCOc1ccc(Br)c(CC2(O)CCN(C)C2)c1
InChIInChI=1S/C13H18BrNO2/c1-15-6-5-13(16,9-15)8-10-7-11(17-2)3-4-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyOCQYXIZJDFQPRI-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.07
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol

3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol (PubChem CID 65327604) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
PubChem CID65327604
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
SMILESCOc1ccc(Br)c(CC2(O)CCN(C)C2)c1
InChIInChI=1S/C13H18BrNO2/c1-15-6-5-13(16,9-15)8-10-7-11(17-2)3-4-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyOCQYXIZJDFQPRI-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 65327796
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65328049
3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
CID 81467434
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
3-[(2-methoxy-5-methylphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 55140625
3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65147101
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
CID 65074970
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
CID 171934527
[1-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65389985
N-[(2-bromo-5-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 65326987

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol (CID 65327604) is 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol is COc1ccc(Br)c(CC2(O)CCN(C)C2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol?
The InChIKey is OCQYXIZJDFQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15-6-5-13(16,9-15)8-10-7-11(17-2)3-4-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol?
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol has a molecular weight of 300.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 65327604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).