4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one

C16H23NO — CID 83980859

IUPAC4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO/c1-13-3-6-15(7-4-13)11-17-10-9-16(12-17)8-5-14(2)18/h3-4,6-7,16H,5,8-12H2,1-2H3
InChIKeyYBRVBKHEICMWOW-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.19
Rot. Bonds5

About 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one

4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one (PubChem CID 83980859) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
PubChem CID83980859
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO/c1-13-3-6-15(7-4-13)11-17-10-9-16(12-17)8-5-14(2)18/h3-4,6-7,16H,5,8-12H2,1-2H3
InChIKeyYBRVBKHEICMWOW-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
1-[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 175941734
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 17221513
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 95208505
1-amino-N-[2-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]ethyl]cyclobutane-1-carboxamide
CID 95218861
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetohydrazide;hydrochloride
CID 17221700

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one (CID 83980859) is 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one is CC(=O)CCC1CCN(Cc2ccc(C)cc2)C1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one?
The InChIKey is YBRVBKHEICMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13-3-6-15(7-4-13)11-17-10-9-16(12-17)8-5-14(2)18/h3-4,6-7,16H,5,8-12H2,1-2H3.
What are the key properties of 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one?
4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 83980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).