1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C17H24ClNO — CID 63395853

IUPAC1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCC1CCCCl
InChIInChI=1S/C17H24ClNO/c18-13-5-10-16-11-6-14-19(16)17(20)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2
InChIKeyBRMAELBIBKDHHL-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.02
Rot. Bonds7

About 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 63395853) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID63395853
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCC1CCCCl
InChIInChI=1S/C17H24ClNO/c18-13-5-10-16-11-6-14-19(16)17(20)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2
InChIKeyBRMAELBIBKDHHL-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.02
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-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
1-[2-oxo-2-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
CID 129393001
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
2-(methylamino)-1-[2-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 120705338
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 63395853) is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCCC1CCCCl.
What is the InChIKey of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is BRMAELBIBKDHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c18-13-5-10-16-11-6-14-19(16)17(20)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2.
What are the key properties of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 293.84 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 63395853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).