3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine

C11H22BrN — CID 114800350

IUPAC3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
SMILESCC(C)CCN1CCC(CCBr)C1
InChIInChI=1S/C11H22BrN/c1-10(2)4-7-13-8-5-11(9-13)3-6-12/h10-11H,3-9H2,1-2H3
InChIKeyZIWFBUWVNHLQPQ-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.14
Rot. Bonds5

About 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine

3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine (PubChem CID 114800350) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
PubChem CID114800350
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
SMILESCC(C)CCN1CCC(CCBr)C1
InChIInChI=1S/C11H22BrN/c1-10(2)4-7-13-8-5-11(9-13)3-6-12/h10-11H,3-9H2,1-2H3
InChIKeyZIWFBUWVNHLQPQ-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]methanol
CID 42258964
4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
CID 114800432
3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
CID 114800434
3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 114800427
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
(3R)-1-(3-methylbutyl)-3-[3-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butyl]pyrrolidine
CID 126716410
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
3-(2-bromoethyl)-1-(cyclobutylmethyl)pyrrolidine
CID 114800298
ethane;N-methyl-1-(3-methylbutyl)pyrrolidin-3-amine
CID 166168128
1-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-4-(2-methylpropyl)piperazine
CID 167538514
ethane;1-methyl-4-(3-methylbutyl)piperidine;4-methyl-1-(3-methylbutyl)piperidine
CID 176985881
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine (CID 114800350) is 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine is CC(C)CCN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine?
The InChIKey is ZIWFBUWVNHLQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN/c1-10(2)4-7-13-8-5-11(9-13)3-6-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine?
3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine has a molecular weight of 248.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine is sourced from PubChem (CID 114800350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).