1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine

C14H19BrClN — CID 107084954

IUPAC1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CBr)cc1Cl
InChIInChI=1S/C14H19BrClN/c1-3-12-6-4-10(2)17(12)14-7-5-11(9-15)8-13(14)16/h5,7-8,10,12H,3-4,6,9H2,1-2H3
InChIKeyHSEMYMAVNJGCAA-UHFFFAOYSA-N
MW316.67 g/mol
LogP5.00
Rot. Bonds3

About 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine

1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine (PubChem CID 107084954) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine
PubChem CID107084954
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CBr)cc1Cl
InChIInChI=1S/C14H19BrClN/c1-3-12-6-4-10(2)17(12)14-7-5-11(9-15)8-13(14)16/h5,7-8,10,12H,3-4,6,9H2,1-2H3
InChIKeyHSEMYMAVNJGCAA-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.67
LogP ≤ 55.00
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-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine (CID 107084954) is 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1c1ccc(CBr)cc1Cl.
What is the InChIKey of 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine?
The InChIKey is HSEMYMAVNJGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c1-3-12-6-4-10(2)17(12)14-7-5-11(9-15)8-13(14)16/h5,7-8,10,12H,3-4,6,9H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine?
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine has a molecular weight of 316.67 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 107084954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).