3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine

C13H24BrN — CID 130909248

IUPAC3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine
SMILESCC1CCCC(CN2CC(C)C(Br)C2)C1
InChIInChI=1S/C13H24BrN/c1-10-4-3-5-12(6-10)8-15-7-11(2)13(14)9-15/h10-13H,3-9H2,1-2H3
InChIKeyBALQNAJQMNATSE-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.53
Rot. Bonds2

About 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine

3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine (PubChem CID 130909248) has the molecular formula C13H24BrN and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine
PubChem CID130909248
Molecular FormulaC13H24BrN
Molecular Weight274.25 g/mol
Exact Mass273.11
IUPAC Name3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine
SMILESCC1CCCC(CN2CC(C)C(Br)C2)C1
InChIInChI=1S/C13H24BrN/c1-10-4-3-5-12(6-10)8-15-7-11(2)13(14)9-15/h10-13H,3-9H2,1-2H3
InChIKeyBALQNAJQMNATSE-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine?
The IUPAC name of 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine (CID 130909248) is 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine.
What is the SMILES notation for 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine?
The canonical SMILES for 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine is CC1CCCC(CN2CC(C)C(Br)C2)C1.
What is the InChIKey of 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine?
The InChIKey is BALQNAJQMNATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN/c1-10-4-3-5-12(6-10)8-15-7-11(2)13(14)9-15/h10-13H,3-9H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine?
3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine has a molecular weight of 274.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-[(3-methylcyclohexyl)methyl]pyrrolidine is sourced from PubChem (CID 130909248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).