3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine

C14H19Br2NO — CID 114800372

IUPAC3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(Br)c(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H19Br2NO/c1-18-13-2-3-14(16)12(8-13)10-17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyHBIAZVGQBIGOGL-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.06
Rot. Bonds5

About 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine

3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine (PubChem CID 114800372) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
PubChem CID114800372
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(Br)c(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H19Br2NO/c1-18-13-2-3-14(16)12(8-13)10-17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyHBIAZVGQBIGOGL-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.06
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-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 114800301
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine (CID 114800372) is 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine is COc1ccc(Br)c(CN2CCC(CCBr)C2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is HBIAZVGQBIGOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-18-13-2-3-14(16)12(8-13)10-17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine?
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 377.12 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 114800372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).