3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one

C16H23NO — CID 79056100

IUPAC3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
SMILESCc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1
InChIInChI=1S/C16H23NO/c1-13-6-8-14(9-7-13)12-15(18)16(2,3)17-10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3
InChIKeyWNZSHLRPOOGUHZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.98
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one

3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one (PubChem CID 79056100) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
PubChem CID79056100
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
SMILESCc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1
InChIInChI=1S/C16H23NO/c1-13-6-8-14(9-7-13)12-15(18)16(2,3)17-10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3
InChIKeyWNZSHLRPOOGUHZ-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056191
3-methyl-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-2-one
CID 79051555
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
3-methyl-3-piperidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79051553
4-amino-3,3,4-trimethyl-1-(4-methylphenyl)pentan-2-one
CID 116573662
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102
3-amino-3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 116592721
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylcyclohexyl)-2-(4-methylphenyl)ethanone
CID 63527515
2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine
CID 84752027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one (CID 79056100) is 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one is Cc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one?
The InChIKey is WNZSHLRPOOGUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13-6-8-14(9-7-13)12-15(18)16(2,3)17-10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one?
3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 245.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 79056100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).