1-(4-bromobutyl)-3,4-dimethoxypyrrolidine

C10H20BrNO2 — CID 103537337

IUPAC1-(4-bromobutyl)-3,4-dimethoxypyrrolidine
SMILESCOC1CN(CCCCBr)CC1OC
InChIInChI=1S/C10H20BrNO2/c1-13-9-7-12(6-4-3-5-11)8-10(9)14-2/h9-10H,3-8H2,1-2H3
InChIKeyATMYLDWBEOATEO-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine

1-(4-bromobutyl)-3,4-dimethoxypyrrolidine (PubChem CID 103537337) has the molecular formula C10H20BrNO2 and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name1-(4-bromobutyl)-3,4-dimethoxypyrrolidine
PubChem CID103537337
Molecular FormulaC10H20BrNO2
Molecular Weight266.18 g/mol
Exact Mass265.07
IUPAC Name1-(4-bromobutyl)-3,4-dimethoxypyrrolidine
SMILESCOC1CN(CCCCBr)CC1OC
InChIInChI=1S/C10H20BrNO2/c1-13-9-7-12(6-4-3-5-11)8-10(9)14-2/h9-10H,3-8H2,1-2H3
InChIKeyATMYLDWBEOATEO-UHFFFAOYSA-N
XLogP1.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine?
The IUPAC name of 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine (CID 103537337) is 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine.
What is the SMILES notation for 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine?
The canonical SMILES for 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine is COC1CN(CCCCBr)CC1OC.
What is the InChIKey of 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine?
The InChIKey is ATMYLDWBEOATEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2/c1-13-9-7-12(6-4-3-5-11)8-10(9)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine?
1-(4-bromobutyl)-3,4-dimethoxypyrrolidine has a molecular weight of 266.18 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 103537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).