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

C15H21NO — CID 137331652

IUPAC1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(C(=O)C(C)N2CCCC2)c1C
InChIInChI=1S/C15H21NO/c1-11-7-6-8-14(12(11)2)15(17)13(3)16-9-4-5-10-16/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyNTHBPYUHDSVGJU-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.97
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 137331652) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
PubChem CID137331652
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(C(=O)C(C)N2CCCC2)c1C
InChIInChI=1S/C15H21NO/c1-11-7-6-8-14(12(11)2)15(17)13(3)16-9-4-5-10-16/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyNTHBPYUHDSVGJU-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
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1-(2,3-dimethylphenyl)-2-methyl-3-(methylamino)propan-1-one
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2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
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2,3-dimethylbenzoyl iodide
CID 87941796
2-(azetidin-3-yl)-1-(2,3-dimethylphenyl)propan-1-one
CID 116680775
1-(3-fluorophenyl)-2-piperidin-1-ylpropan-1-one
CID 45141805
2,3-dimethylbenzamide;piperidine-1-carboxylic acid
CID 174249980
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
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N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one (CID 137331652) is 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one is Cc1cccc(C(=O)C(C)N2CCCC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NTHBPYUHDSVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-7-6-8-14(12(11)2)15(17)13(3)16-9-4-5-10-16/h6-8,13H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 137331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).