3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine

C13H18BrNO — CID 84812866

IUPAC3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CC2CCNC2)c(C)c1Br
InChIInChI=1S/C13H18BrNO/c1-9-11(7-10-5-6-15-8-10)3-4-12(16-2)13(9)14/h3-4,10,15H,5-8H2,1-2H3
InChIKeyAPFXRQRJGVRMQJ-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.92
Rot. Bonds3

About 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine

3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine (PubChem CID 84812866) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
PubChem CID84812866
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CC2CCNC2)c(C)c1Br
InChIInChI=1S/C13H18BrNO/c1-9-11(7-10-5-6-15-8-10)3-4-12(16-2)13(9)14/h3-4,10,15H,5-8H2,1-2H3
InChIKeyAPFXRQRJGVRMQJ-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812952
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208814
3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine
CID 117499754
3-[(2-fluoro-3,6-dimethoxyphenyl)methyl]pyrrolidine
CID 84799616
3-[(3-bromo-2-methoxyphenyl)methyl]pyrrolidine
CID 84808890
7-methoxy-4-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84631561
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 84812895
3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine
CID 84800053
4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidine
CID 116925692
3-[(4-fluoro-5-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84789080
5-methoxy-4-methyl-2-(pyrrolidin-3-ylmethyl)phenol
CID 84787982

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine (CID 84812866) is 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine is COc1ccc(CC2CCNC2)c(C)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine?
The InChIKey is APFXRQRJGVRMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-11(7-10-5-6-15-8-10)3-4-12(16-2)13(9)14/h3-4,10,15H,5-8H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine?
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine has a molecular weight of 284.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84812866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).