1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine

C15H21Br2NO — CID 112747899

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine
SMILESCOc1ccc(Br)cc1CN1CCCC1CC(C)Br
InChIInChI=1S/C15H21Br2NO/c1-11(16)8-14-4-3-7-18(14)10-12-9-13(17)5-6-15(12)19-2/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3
InChIKeyXYVVMZLCCMBIDX-UHFFFAOYSA-N
MW391.15 g/mol
LogP4.60
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine

1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine (PubChem CID 112747899) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine
PubChem CID112747899
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine
SMILESCOc1ccc(Br)cc1CN1CCCC1CC(C)Br
InChIInChI=1S/C15H21Br2NO/c1-11(16)8-14-4-3-7-18(14)10-12-9-13(17)5-6-15(12)19-2/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3
InChIKeyXYVVMZLCCMBIDX-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
[(2R)-1-[(5-amino-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 70140500
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581253
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]methanol
CID 62887966
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124755214
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
N-[[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 62579495
2-(2-bromopropyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 112747898

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine (CID 112747899) is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine is COc1ccc(Br)cc1CN1CCCC1CC(C)Br.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine?
The InChIKey is XYVVMZLCCMBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-11(16)8-14-4-3-7-18(14)10-12-9-13(17)5-6-15(12)19-2/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine?
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine has a molecular weight of 391.15 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine is sourced from PubChem (CID 112747899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).