1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one

C16H22ClNO — CID 113418799

IUPAC1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)C1CCN(CCC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO/c1-12(2)14-6-8-18(11-14)9-7-16(19)13-4-3-5-15(17)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyNHUJXBPOGFBBPR-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one

1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 113418799) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
PubChem CID113418799
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)C1CCN(CCC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO/c1-12(2)14-6-8-18(11-14)9-7-16(19)13-4-3-5-15(17)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyNHUJXBPOGFBBPR-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115928063
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 63482998
1-(3-chlorophenyl)-3-(4-methoxypiperidin-1-yl)propan-1-one
CID 62628820
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62630181
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(3-methylphenyl)propan-1-one
CID 106837729
1-(3-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421832
1-(3-chlorophenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63768041
1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79164094
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626373
1-[1-[3-amino-3-(3-chlorophenyl)propyl]pyrrolidin-3-yl]ethanol
CID 112629124
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62631068
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one (CID 113418799) is 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one is CC(C)C1CCN(CCC(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is NHUJXBPOGFBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-12(2)14-6-8-18(11-14)9-7-16(19)13-4-3-5-15(17)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one?
1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 113418799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).