3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one

C15H21NO2 — CID 112628840

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCC(CO)C2)cc1
InChIInChI=1S/C15H21NO2/c1-12-2-4-14(5-3-12)15(18)7-9-16-8-6-13(10-16)11-17/h2-5,13,17H,6-11H2,1H3
InChIKeySPVRMVSVRVMGPC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one

3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one (PubChem CID 112628840) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
PubChem CID112628840
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCC(CO)C2)cc1
InChIInChI=1S/C15H21NO2/c1-12-2-4-14(5-3-12)15(18)7-9-16-8-6-13(10-16)11-17/h2-5,13,17H,6-11H2,1H3
InChIKeySPVRMVSVRVMGPC-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one
CID 113418810
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 112571405
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
3-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 104926788
1-(4-methylphenyl)-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612163
3-[2-(hydroxymethyl)morpholin-4-yl]-1-(4-methylphenyl)propan-1-one
CID 81214433
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 62371563
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63635456

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one (CID 112628840) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2CCC(CO)C2)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is SPVRMVSVRVMGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-2-4-14(5-3-12)15(18)7-9-16-8-6-13(10-16)11-17/h2-5,13,17H,6-11H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 112628840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).