1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine

C17H17BrClN — CID 67512772

IUPAC1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine
SMILESClc1cc(Br)ccc1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H17BrClN/c18-15-6-7-16(17(19)10-15)14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2
InChIKeyKVDQQQPCDNEBFZ-UHFFFAOYSA-N
MW350.69 g/mol
LogP5.09
Rot. Bonds3

About 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine

1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine (PubChem CID 67512772) has the molecular formula C17H17BrClN and a molecular weight of 350.69 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine
PubChem CID67512772
Molecular FormulaC17H17BrClN
Molecular Weight350.69 g/mol
Exact Mass349.02
IUPAC Name1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine
SMILESClc1cc(Br)ccc1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H17BrClN/c18-15-6-7-16(17(19)10-15)14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2
InChIKeyKVDQQQPCDNEBFZ-UHFFFAOYSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine 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-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine?
The IUPAC name of 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine (CID 67512772) is 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine?
The canonical SMILES for 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine is Clc1cc(Br)ccc1C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine?
The InChIKey is KVDQQQPCDNEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN/c18-15-6-7-16(17(19)10-15)14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2.
What are the key properties of 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine?
1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine has a molecular weight of 350.69 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine is sourced from PubChem (CID 67512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).