1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine

C12H16BrNO — CID 117220863

IUPAC1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-15-11-5-4-10(12(13)8-11)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyVJJIBUNLZJJTRY-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine

1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 117220863) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
PubChem CID117220863
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-15-11-5-4-10(12(13)8-11)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyVJJIBUNLZJJTRY-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
CID 170868855
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine (CID 117220863) is 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2CCCC2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is VJJIBUNLZJJTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-15-11-5-4-10(12(13)8-11)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine?
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 270.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 117220863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).