1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one

C16H22BrNO — CID 80677803

IUPAC1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)N1CCC(Br)C1)c1ccccc1
InChIInChI=1S/C16H22BrNO/c1-3-12(2)15(13-7-5-4-6-8-13)16(19)18-10-9-14(17)11-18/h4-8,12,14-15H,3,9-11H2,1-2H3
InChIKeyAOEONCSXWUOKJJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.81
Rot. Bonds4

About 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one

1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one (PubChem CID 80677803) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one
PubChem CID80677803
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)N1CCC(Br)C1)c1ccccc1
InChIInChI=1S/C16H22BrNO/c1-3-12(2)15(13-7-5-4-6-8-13)16(19)18-10-9-14(17)11-18/h4-8,12,14-15H,3,9-11H2,1-2H3
InChIKeyAOEONCSXWUOKJJ-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.81
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-(4-hydroxy-3-methylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one
CID 114501404
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
2-[1-(3-methyl-2-phenylpentanoyl)azetidin-3-yl]acetic acid
CID 64604181
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 120819474
4-(3-methyl-2-phenylpentanoyl)morpholine-2-carbonitrile
CID 78967635
6-(3-methyl-2-phenylpentanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175638
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 119414979
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
(5S)-7-[(2R,3S)-3-methyl-2-phenylpentanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 98767916
1-(3-methyl-2-phenylbutanoyl)piperidine-4-carboxylic acid
CID 119349401
1-ethylpiperidin-4-ol;3-methyl-2-phenylpentanoic acid;hydrochloride
CID 21153862

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one?
The IUPAC name of 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one (CID 80677803) is 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one.
What is the SMILES notation for 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one?
The canonical SMILES for 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one is CCC(C)C(C(=O)N1CCC(Br)C1)c1ccccc1.
What is the InChIKey of 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one?
The InChIKey is AOEONCSXWUOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-12(2)15(13-7-5-4-6-8-13)16(19)18-10-9-14(17)11-18/h4-8,12,14-15H,3,9-11H2,1-2H3.
What are the key properties of 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one?
1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one has a molecular weight of 324.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one is sourced from PubChem (CID 80677803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).