1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine

C15H22BrN — CID 65015121

IUPAC1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1CC(CBr)c1ccccc1
InChIInChI=1S/C15H22BrN/c1-15(2)9-6-10-17(15)12-14(11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3
InChIKeyPYOSADQNCBEKMC-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine

1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine (PubChem CID 65015121) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine
PubChem CID65015121
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1CC(CBr)c1ccccc1
InChIInChI=1S/C15H22BrN/c1-15(2)9-6-10-17(15)12-14(11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3
InChIKeyPYOSADQNCBEKMC-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.04
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 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine (CID 65015121) is 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine is CC1(C)CCCN1CC(CBr)c1ccccc1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine?
The InChIKey is PYOSADQNCBEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-15(2)9-6-10-17(15)12-14(11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine?
1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine has a molecular weight of 296.25 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 65015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).