1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide

C11H15Br2N — CID 86812225

IUPAC1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide
SMILESBr.BrCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H14BrN.BrH/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;/h3-6H,1-2,7-9H2;1H
InChIKeyWGTZAPPKWFXKLS-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.76
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide

1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide (PubChem CID 86812225) has the molecular formula C11H15Br2N and a molecular weight of 321.06 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide
PubChem CID86812225
Molecular FormulaC11H15Br2N
Molecular Weight321.06 g/mol
Exact Mass318.96
IUPAC Name1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide
SMILESBr.BrCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H14BrN.BrH/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;/h3-6H,1-2,7-9H2;1H
InChIKeyWGTZAPPKWFXKLS-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide?
The IUPAC name of 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide (CID 86812225) is 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide is Br.BrCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide?
The InChIKey is WGTZAPPKWFXKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN.BrH/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;/h3-6H,1-2,7-9H2;1H.
What are the key properties of 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide?
1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide has a molecular weight of 321.06 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]pyrrolidine;hydrobromide is sourced from PubChem (CID 86812225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).