1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one

C16H23NO — CID 116606064

IUPAC1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESCc1ccc(CC(=O)CCC2CCNC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-3-4-15(9-13(12)2)10-16(18)6-5-14-7-8-17-11-14/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyBUOBPOLPMCBJJS-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.80
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one

1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 116606064) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
PubChem CID116606064
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESCc1ccc(CC(=O)CCC2CCNC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-3-4-15(9-13(12)2)10-16(18)6-5-14-7-8-17-11-14/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyBUOBPOLPMCBJJS-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055
1-(2,3-dihydro-1H-inden-5-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606081
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
CID 116563510
1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562297
2-(3,4-dimethylphenyl)-N-[(3S)-piperidin-3-yl]acetamide
CID 94471135
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
4-piperidin-4-yl-1-(4-propan-2-ylphenyl)butan-2-one
CID 116563481
1-(4-methoxyphenyl)-5-pyrrolidin-3-ylpentan-3-one
CID 116605893
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606101

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one (CID 116606064) is 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one is Cc1ccc(CC(=O)CCC2CCNC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is BUOBPOLPMCBJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-3-4-15(9-13(12)2)10-16(18)6-5-14-7-8-17-11-14/h3-4,9,14,17H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one?
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 245.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 116606064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).