3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine

C13H18BrNO — CID 84812895

IUPAC3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(Br)cc(C)cc1CC1CCNC1
InChIInChI=1S/C13H18BrNO/c1-9-5-11(7-10-3-4-15-8-10)13(16-2)12(14)6-9/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyCDNJSMHSYUKHDB-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.92
Rot. Bonds3

About 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine

3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine (PubChem CID 84812895) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
PubChem CID84812895
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(Br)cc(C)cc1CC1CCNC1
InChIInChI=1S/C13H18BrNO/c1-9-5-11(7-10-3-4-15-8-10)13(16-2)12(14)6-9/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyCDNJSMHSYUKHDB-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

3-[(3-bromo-2-methoxyphenyl)methyl]pyrrolidine
CID 84808890
3-[(3-bromo-2-methoxy-5,6-dimethylphenyl)methyl]pyrrolidine
CID 84815949
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
3-[(3-fluoro-2-methoxy-5-methylphenyl)methyl]piperidine
CID 84798655
4-[(2,3-dimethoxy-5-methylphenyl)methyl]piperidine
CID 117377234
3-[(2-bromo-6-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine
CID 84815947
4-[(2-bromo-3-methoxy-5-methylphenyl)methyl]piperidine
CID 84815999
4-[(3-bromo-2-methoxy-4,5-dimethylphenyl)methyl]piperidine
CID 117497390
3-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 84802159
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812866
4-[(2-bromo-6-methoxy-4-methylphenyl)methyl]piperidine
CID 84815988
4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
CID 117455594

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine (CID 84812895) is 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine is COc1c(Br)cc(C)cc1CC1CCNC1.
What is the InChIKey of 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine?
The InChIKey is CDNJSMHSYUKHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-5-11(7-10-3-4-15-8-10)13(16-2)12(14)6-9/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine?
3-[(3-bromo-2-methoxy-5-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-2-methoxy-5-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84812895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).