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

C17H24ClNO — CID 63396407

IUPAC1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC1CCCCl)c1ccccc1
InChIInChI=1S/C17H24ClNO/c1-2-16(14-8-4-3-5-9-14)17(20)19-13-7-11-15(19)10-6-12-18/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3
InChIKeyQWRHDBUGZHWCAM-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.19
Rot. Bonds6

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

1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (PubChem CID 63396407) 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]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
PubChem CID63396407
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC1CCCCl)c1ccccc1
InChIInChI=1S/C17H24ClNO/c1-2-16(14-8-4-3-5-9-14)17(20)19-13-7-11-15(19)10-6-12-18/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3
InChIKeyQWRHDBUGZHWCAM-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.19
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-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120607621
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-ethylhexan-1-one
CID 63395935
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63395719
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-phenylbutan-1-one
CID 103352210
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 80669505
2-chloro-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 43245490
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (CID 63396407) is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCC1CCCCl)c1ccccc1.
What is the InChIKey of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is QWRHDBUGZHWCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-2-16(14-8-4-3-5-9-14)17(20)19-13-7-11-15(19)10-6-12-18/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3.
What are the key properties of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 293.84 g/mol, XLogP of 4.19, 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]-2-phenylbutan-1-one is sourced from PubChem (CID 63396407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).