3-bromo-1-(3,3-dimethylbutyl)pyrrolidine

C10H20BrN — CID 80676426

IUPAC3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(C)(C)CCN1CCC(Br)C1
InChIInChI=1S/C10H20BrN/c1-10(2,3)5-7-12-6-4-9(11)8-12/h9H,4-8H2,1-3H3
InChIKeyBDNFPCGUISYGCJ-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.89
Rot. Bonds2

About 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine

3-bromo-1-(3,3-dimethylbutyl)pyrrolidine (PubChem CID 80676426) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
PubChem CID80676426
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC Name3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(C)(C)CCN1CCC(Br)C1
InChIInChI=1S/C10H20BrN/c1-10(2,3)5-7-12-6-4-9(11)8-12/h9H,4-8H2,1-3H3
InChIKeyBDNFPCGUISYGCJ-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.89
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

3-(bromomethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 80690905
1-(3,3-dimethylbutyl)pyrrolidin-3-ol
CID 18768948
3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 112591814
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
3-bromo-1-butylpyrrolidine
CID 80676410
[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanol
CID 62372609
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
1-(3,3-dimethylbutyl)-4-propan-2-ylpiperidine
CID 135173969
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 80676052
1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentyl)piperidine
CID 176826648
3-bromo-1-(2-propylsulfonylethyl)pyrrolidine
CID 106731132
3-bromo-1-(2-propan-2-ylsulfonylethyl)pyrrolidine
CID 106731131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine (CID 80676426) is 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine is CC(C)(C)CCN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine?
The InChIKey is BDNFPCGUISYGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrN/c1-10(2,3)5-7-12-6-4-9(11)8-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine?
3-bromo-1-(3,3-dimethylbutyl)pyrrolidine has a molecular weight of 234.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,3-dimethylbutyl)pyrrolidine is sourced from PubChem (CID 80676426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).