5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

C16H23NO — CID 104687805

IUPAC5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(CC2(C(C)C)CCC(=O)N2)cc1C
InChIInChI=1S/C16H23NO/c1-11(2)16(8-7-15(18)17-16)10-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)
InChIKeyHPEUQIBNDNTWSN-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.15
Rot. Bonds3

About 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (PubChem CID 104687805) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
PubChem CID104687805
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(CC2(C(C)C)CCC(=O)N2)cc1C
InChIInChI=1S/C16H23NO/c1-11(2)16(8-7-15(18)17-16)10-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)
InChIKeyHPEUQIBNDNTWSN-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(3,5-dichlorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687817
5-[(4-fluoro-2-methylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687906
5-propan-2-yl-5-[(4-propoxyphenyl)methyl]pyrrolidin-2-one
CID 104687812
5-[(1-methylpyrrol-2-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687921
1-[(3,4-dimethylphenyl)methyl]cyclopropan-1-ol
CID 62669689
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
5-[(3-chlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 104687299
4-[2-chloro-2-(1-methylcyclopropyl)ethyl]-1,2-dimethylbenzene
CID 130553721
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
1-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 63407188
N-[[1-[(3,4-dimethylphenyl)methyl]cyclobutyl]methyl]propan-2-amine
CID 65194269
1-[(3,4-dimethylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79857689

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (CID 104687805) is 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is Cc1ccc(CC2(C(C)C)CCC(=O)N2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is HPEUQIBNDNTWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11(2)16(8-7-15(18)17-16)10-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18).
What are the key properties of 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104687805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).