1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

C15H20BrNO — CID 114801409

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCBr)C1
InChIInChI=1S/C15H20BrNO/c16-10-8-14-9-11-17(12-14)15(18)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeySWVNRKQFDDJLMC-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 114801409) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID114801409
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCBr)C1
InChIInChI=1S/C15H20BrNO/c16-10-8-14-9-11-17(12-14)15(18)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeySWVNRKQFDDJLMC-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879
7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
CID 70078088
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
CID 67619627

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 114801409) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is SWVNRKQFDDJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c16-10-8-14-9-11-17(12-14)15(18)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 310.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 114801409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).