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

C16H22ClNO — CID 63395803

IUPAC1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1CCCCl
InChIInChI=1S/C16H22ClNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyMAFZDNQUFMFHIA-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.63
Rot. Bonds6

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

1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 63395803) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID63395803
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1CCCCl
InChIInChI=1S/C16H22ClNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyMAFZDNQUFMFHIA-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.63
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]-4-phenylbutan-1-one
CID 63395853
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63395719
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752
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-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 63395803) is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCC1CCCCl.
What is the InChIKey of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MAFZDNQUFMFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2.
What are the key properties of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.63, 6 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]-3-phenylpropan-1-one is sourced from PubChem (CID 63395803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).