1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine

C15H21BrClN — CID 114067886

IUPAC1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine
SMILESCCC1(CC)CCN(c2c(Cl)cccc2CBr)C1
InChIInChI=1S/C15H21BrClN/c1-3-15(4-2)8-9-18(11-15)14-12(10-16)6-5-7-13(14)17/h5-7H,3-4,8-11H2,1-2H3
InChIKeyDIALVONLCSUCBQ-UHFFFAOYSA-N
MW330.70 g/mol
LogP5.25
Rot. Bonds4

About 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine

1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine (PubChem CID 114067886) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine
PubChem CID114067886
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC Name1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine
SMILESCCC1(CC)CCN(c2c(Cl)cccc2CBr)C1
InChIInChI=1S/C15H21BrClN/c1-3-15(4-2)8-9-18(11-15)14-12(10-16)6-5-7-13(14)17/h5-7H,3-4,8-11H2,1-2H3
InChIKeyDIALVONLCSUCBQ-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine (CID 114067886) is 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine is CCC1(CC)CCN(c2c(Cl)cccc2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine?
The InChIKey is DIALVONLCSUCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN/c1-3-15(4-2)8-9-18(11-15)14-12(10-16)6-5-7-13(14)17/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine?
1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine has a molecular weight of 330.70 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine is sourced from PubChem (CID 114067886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).