1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one

C17H25NO — CID 113418810

IUPAC1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(CCC(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO/c1-3-4-15-9-11-18(13-15)12-10-17(19)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyDBWXRLDOZNOAQC-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one

1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one (PubChem CID 113418810) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one
PubChem CID113418810
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(CCC(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO/c1-3-4-15-9-11-18(13-15)12-10-17(19)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyDBWXRLDOZNOAQC-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612163
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
3-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 104926788
1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62614251
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63635456
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 112571405
1-(4-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228840
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
3-[2-(hydroxymethyl)morpholin-4-yl]-1-(4-methylphenyl)propan-1-one
CID 81214433

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one (CID 113418810) is 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one is CCCC1CCN(CCC(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one?
The InChIKey is DBWXRLDOZNOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-15-9-11-18(13-15)12-10-17(19)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one?
1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 113418810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).