1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone

C14H18BrNO — CID 114801701

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(CCBr)C1
InChIInChI=1S/C14H18BrNO/c15-8-6-13-7-9-16(11-13)14(17)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyZGTQLPCWQBFSAG-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.86
Rot. Bonds4

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

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 114801701) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID114801701
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(CCBr)C1
InChIInChI=1S/C14H18BrNO/c15-8-6-13-7-9-16(11-13)14(17)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyZGTQLPCWQBFSAG-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114801487
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone (CID 114801701) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ZGTQLPCWQBFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c15-8-6-13-7-9-16(11-13)14(17)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 296.21 g/mol, XLogP of 2.86, 4 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]-2-phenylethanone is sourced from PubChem (CID 114801701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).