1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine

C17H26BrNO — CID 19862698

IUPAC1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine
SMILESBrCCCCOCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H26BrNO/c18-11-1-4-14-20-15-5-6-16-7-9-17(10-8-16)19-12-2-3-13-19/h7-10H,1-6,11-15H2
InChIKeyWRUBURNOPBZKGA-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.41
Rot. Bonds9

About 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine

1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine (PubChem CID 19862698) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine
PubChem CID19862698
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine
SMILESBrCCCCOCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H26BrNO/c18-11-1-4-14-20-15-5-6-16-7-9-17(10-8-16)19-12-2-3-13-19/h7-10H,1-6,11-15H2
InChIKeyWRUBURNOPBZKGA-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine (CID 19862698) is 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine is BrCCCCOCCCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine?
The InChIKey is WRUBURNOPBZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c18-11-1-4-14-20-15-5-6-16-7-9-17(10-8-16)19-12-2-3-13-19/h7-10H,1-6,11-15H2.
What are the key properties of 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine?
1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine has a molecular weight of 340.31 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromobutoxy)propyl]phenyl]pyrrolidine is sourced from PubChem (CID 19862698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).