2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine

C14H20BrNO2 — CID 117499665

IUPAC2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(CC2CCCN2)cc(Br)c(C)c1OC
InChIInChI=1S/C14H20BrNO2/c1-9-12(15)8-10(7-11-5-4-6-16-11)14(18-3)13(9)17-2/h8,11,16H,4-7H2,1-3H3
InChIKeyVCCZGYNHXNVVIU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.07
Rot. Bonds4

About 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine

2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine (PubChem CID 117499665) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine
PubChem CID117499665
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(CC2CCCN2)cc(Br)c(C)c1OC
InChIInChI=1S/C14H20BrNO2/c1-9-12(15)8-10(7-11-5-4-6-16-11)14(18-3)13(9)17-2/h8,11,16H,4-7H2,1-3H3
InChIKeyVCCZGYNHXNVVIU-UHFFFAOYSA-N
XLogP3.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-3-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 117489185
4-bromo-3-fluoro-2-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 117489195
2-[(3-chloro-2,4-dimethoxy-5-methylphenyl)methyl]pyrrolidine
CID 117427831
2-[(3-chloro-2-methoxy-4,5-dimethylphenyl)methyl]piperidine
CID 117423350
2-[(5-chloro-4-fluoro-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117437129
2-[(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine
CID 117495196
2-[(3-chloro-2,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117392691
2-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812952
2-methoxy-3,4-dimethyl-5-(piperidin-2-ylmethyl)phenol
CID 117377144
4-methoxy-2,3-dimethyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117343303
4-chloro-2-methoxy-3-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117392681
2-fluoro-3-methoxy-6-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 84799672

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine (CID 117499665) is 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine is COc1c(CC2CCCN2)cc(Br)c(C)c1OC.
What is the InChIKey of 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine?
The InChIKey is VCCZGYNHXNVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9-12(15)8-10(7-11-5-4-6-16-11)14(18-3)13(9)17-2/h8,11,16H,4-7H2,1-3H3.
What are the key properties of 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine?
2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine has a molecular weight of 314.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 117499665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).