1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one

C15H21NO — CID 82050255

IUPAC1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(C)c(C(=O)CCN2CCCC2)c1
InChIInChI=1S/C15H21NO/c1-12-5-6-13(2)14(11-12)15(17)7-10-16-8-3-4-9-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySPBDTYVKPYARAA-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.97
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one

1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 82050255) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
PubChem CID82050255
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(C)c(C(=O)CCN2CCCC2)c1
InChIInChI=1S/C15H21NO/c1-12-5-6-13(2)14(11-12)15(17)7-10-16-8-3-4-9-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySPBDTYVKPYARAA-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052110
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(4-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050959
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-(2,5-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butan-1-one
CID 52943802
1-(2,4-dimethylphenyl)-3-morpholin-4-ylpropan-1-one chloride
CID 45108470
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392750

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one (CID 82050255) is 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one is Cc1ccc(C)c(C(=O)CCN2CCCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SPBDTYVKPYARAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-5-6-13(2)14(11-12)15(17)7-10-16-8-3-4-9-16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82050255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).