1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine

C13H26BrNO2 — CID 103537335

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(CC(CBr)C(C)(C)C)CC1OC
InChIInChI=1S/C13H26BrNO2/c1-13(2,3)10(6-14)7-15-8-11(16-4)12(9-15)17-5/h10-12H,6-9H2,1-5H3
InChIKeyUEZBBZVKLUILJW-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine

1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine (PubChem CID 103537335) has the molecular formula C13H26BrNO2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine
PubChem CID103537335
Molecular FormulaC13H26BrNO2
Molecular Weight308.26 g/mol
Exact Mass307.11
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(CC(CBr)C(C)(C)C)CC1OC
InChIInChI=1S/C13H26BrNO2/c1-13(2,3)10(6-14)7-15-8-11(16-4)12(9-15)17-5/h10-12H,6-9H2,1-5H3
InChIKeyUEZBBZVKLUILJW-UHFFFAOYSA-N
XLogP2.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
CID 57053898
1-(2-Bromoethyl)-3,4-dimethoxypyrrolidine
CID 17963879
1-[[2-(Bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol
CID 65015590
2-(bromomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)-3,3-dimethylbutan-1-amine
CID 65015636
3-(Bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidine
CID 80690047
1-[2-(Bromomethyl)-3,3-dimethylbutyl]-3-methoxypyrrolidine
CID 103537303
1-(3-Bromo-2-methylpropyl)-3-methoxypyrrolidine
CID 103537311
1-[2-(Bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine
CID 103537315
1-[2-(Bromomethyl)butyl]-3-methoxypyrrolidine
CID 103537321
1-(3-Bromo-2,2-dimethylpropyl)-3-methoxypyrrolidine
CID 103537330
1-[2-(Bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine
CID 103537331
1-(4-Bromobutyl)-3,4-dimethoxypyrrolidine
CID 103537337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine (CID 103537335) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine is COC1CN(CC(CBr)C(C)(C)C)CC1OC.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine?
The InChIKey is UEZBBZVKLUILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO2/c1-13(2,3)10(6-14)7-15-8-11(16-4)12(9-15)17-5/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine has a molecular weight of 308.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 103537335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).