3-bromo-1-(3-methylbutyl)pyrrolidine

C9H18BrN — CID 80676511

IUPAC3-bromo-1-(3-methylbutyl)pyrrolidine
SMILESCC(C)CCN1CCC(Br)C1
InChIInChI=1S/C9H18BrN/c1-8(2)3-5-11-6-4-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeyJQGBPNYYDFQOGT-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.50
Rot. Bonds3

About 3-bromo-1-(3-methylbutyl)pyrrolidine

3-bromo-1-(3-methylbutyl)pyrrolidine (PubChem CID 80676511) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-bromo-1-(3-methylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(3-methylbutyl)pyrrolidine
PubChem CID80676511
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name3-bromo-1-(3-methylbutyl)pyrrolidine
SMILESCC(C)CCN1CCC(Br)C1
InChIInChI=1S/C9H18BrN/c1-8(2)3-5-11-6-4-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeyJQGBPNYYDFQOGT-UHFFFAOYSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.50
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

4-bromo-3-methyl-1-(3-methylbutyl)piperidine
CID 114682410
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 80676052
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
3-bromo-1-butylpyrrolidine
CID 80676410
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401
3-bromo-1-(2-propan-2-ylsulfonylethyl)pyrrolidine
CID 106731131
3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
CID 80676426
3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80680216
ethane;N-methyl-1-(3-methylbutyl)pyrrolidin-3-amine
CID 166168128
[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]methanol
CID 42258964
1-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidine
CID 155151188

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methylbutyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(3-methylbutyl)pyrrolidine (CID 80676511) is 3-bromo-1-(3-methylbutyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(3-methylbutyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(3-methylbutyl)pyrrolidine is CC(C)CCN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(3-methylbutyl)pyrrolidine?
The InChIKey is JQGBPNYYDFQOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN/c1-8(2)3-5-11-6-4-9(10)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-bromo-1-(3-methylbutyl)pyrrolidine?
3-bromo-1-(3-methylbutyl)pyrrolidine has a molecular weight of 220.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methylbutyl)pyrrolidine is sourced from PubChem (CID 80676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).